Table 1.

Screening of 3-O-(6-galloylglucoside) and 100 new molecules derived using the LigDream online tool

Molecule	Formula	MW	TPSA	Lipinski #violations	Ghose #violations	Veber #violations	Egan #violations	Muegge #violations	Bioav. Score
3O6G	C20H20O14	484.36	243.9	2	2	1	1	3	0.11
1	C18H18F4N4O5	446.35	105.78	0	0	0	0	0	0.55
2	C16H10F6N2O4	408.25	87.66	0	0	0	0	0	0.55
3	C20H25N5O10	495.44	205.66	1	2	2	1	2	0.55
4	C15H19N5O10S	461.4	244.66	2	1	2	1	4	0.17
5	C19H20N2O11	452.37	204.97	2	1	2	1	3	0.11
6	C18H20N4O10S	484.44	224.59	1	1	2	1	2	0.11
7	C16H17N5O9S	455.4	228.25	1	1	2	1	2	0.11
8	C16H19N5O9S	457.42	220.41	1	0	2	1	2	0.11
9	C17H19N3O10S	457.41	201.73	1	0	2	1	2	0.11
10	C17H14F2N4O8	440.31	176.92	1	0	1	1	2	0.11
11	C17H13F2N3O9	441.3	195.38	2	0	1	1	3	0.11
12	C17H10F6N2O5	436.26	104.73	0	0	0	0	1	0.56
13	C17H12F3N3O8	443.29	175.15	1	0	1	1	2	0.11
14	C18H15F2N5O7	451.34	179.84	1	1	1	1	2	0.11
15	C17H15F2N5O8S	487.39	205.29	1	1	1	1	2	0.11
16	C18H16F2N4O7	438.34	159.97	1	0	1	1	2	0.11
17	C17H11F5N2O5	418.27	104.73	0	0	0	0	0	0.56
18	C17H10F6N2O5	436.26	115.73	0	0	0	0	1	0.56
19	C17H10F3N3O8	441.27	182.99	1	0	1	1	2	0.11
20	C17H15F3N2O8S	464.37	184.63	0	0	1	1	2	0.11
21	C17H13F2N3O8	425.3	159.27	1	0	1	1	2	0.11
22	C16H13F2N5O8	441.3	198.18	1	1	1	1	2	0.11
23	C18H14F4N2O6	430.31	124.96	0	0	0	0	0	0.56
24	C17H11F5N2O5	418.27	115.73	0	0	0	0	0	0.56
25	C18H13F5N2O6	448.3	124.96	0	0	0	0	1	0.56
26	C19H16F3N3O8	471.34	163.29	1	0	2	1	2	0.11
27	C17H10F6N2O6	452.26	124.96	0	0	0	0	1	0.56
28	C17H13F4N3O7S	479.36	173.27	0	0	1	1	2	0.11
29	C19H16F4N2O7	460.33	134.19	0	0	1	1	1	0.56
30	C18H14F4N2O6	430.31	124.96	0	0	0	0	0	0.56
31	C19H14F6N2O7	496.31	134.19	0	1	1	1	1	0.56
32	C17H11F5N2O6	434.27	124.96	0	0	0	0	1	0.56
33	C19H14F5N3O5	459.32	121.96	0	0	0	0	0	0.56
34	C19H16F2N2O8	438.34	143.42	0	0	1	1	0	0.56
35	C19H13F5N2O5	444.31	106.94	0	0	0	0	0	0.56
36	C20H17F4N3O7	487.36	146.05	0	1	2	1	1	0.55
37	C21H20F3N3O8	499.39	163.29	1	1	2	1	2	0.55
38	C18H14F4N2O7	446.31	145.19	0	0	1	1	1	0.56
39	C17H16F2N6O6	438.34	180.74	1	0	1	1	1	0.11
40	C17H13F2N3O9	441.3	179.5	1	0	1	1	2	0.11
41	C16H14F2N6O6	424.32	180.6	1	1	1	1	1	0.11
42	C18H13F5N2O7	464.3	145.19	0	0	1	1	1	0.56
43	C19H13F5N2O6	460.31	116.17	0	0	0	0	1	0.56
44	C18H14F4N2O7	446.31	145.19	0	0	1	1	1	0.56
45	C19H16F5N3O6	477.34	128.98	0	0	0	0	1	0.55
46	C20H22N4O9S	494.48	178.77	1	1	2	1	1	0.55
47	C17H15F2N3O7	411.31	147.08	0	0	1	1	0	0.56
48	C17H17F2N5O7	441.34	185.99	1	0	2	1	2	0.55
49	C17H8F8N2O4	456.24	84.5	1	1	0	1	1	0.55
50	C15H12F3N3O8S	451.33	183.27	1	0	1	1	2	0.11
51	C16H12F3N3O7S	447.34	173.27	0	0	1	1	2	0.55
52	C17H13F4N3O8S	495.36	182.5	1	1	2	1	2	0.55
53	C15H12F2N4O7S	430.34	186.16	1	0	1	1	2	0.55
54	C20H17F4N3O6	471.36	126.73	0	0	0	0	0	0.55
55	C17H15F4N3O7	449.31	150.12	0	0	2	1	2	0.55
56	C17H12F4N2O8	448.28	155.16	0	0	1	1	2	0.11
57	C17H13F4N3O7	447.29	160.95	0	0	1	1	2	0.55
58	C17H13F4N3O8	463.29	167.19	1	0	1	1	2	0.11
59	C20H17F5N4O6	504.36	130.09	1	1	0	0	1	0.55
60	C17H11F5N4O7	478.28	166.95	1	0	2	1	2	0.11
61	C17H12F5N5O6	477.3	172.74	1	0	2	1	2	0.55
62	C19H18F2N2O9S	488.42	171.08	1	1	1	1	2	0.55
63	C16H12F3N3O7S	447.34	173.27	0	0	1	1	2	0.55
64	C21H21F2N3O8	481.4	154.5	1	1	2	1	1	0.55
65	C20H19F2N3O8	467.38	166.28	1	0	2	1	1	0.55
66	C18H20N4O10S	484.44	224.85	1	1	2	1	2	0.55
67	C22H23F2N3O7	479.43	115.43	0	0	1	0	0	0.55
68	C20H19F2N3O8	467.38	152.29	1	0	2	1	1	0.55
69	C19H15F3N2O7	440.33	136.4	0	0	0	1	0	0.56
70	C16H13F2N5O7	425.3	177.95	1	0	1	1	2	0.11
71	C18H11F7N2O6	484.28	124.96	0	1	0	0	1	0.56
72	C15H11F5N4O5S	454.33	162.85	0	0	1	1	2	0.55
73	C20H16F6N2O5	478.34	88.1	0	0	0	0	1	0.55
74	C21H21N3O10	475.41	181.75	1	0	2	1	1	0.11
75	C21H23N3O9S	493.49	166.74	1	1	2	1	1	0.55
76	C15H19N5O9S	445.4	221.44	2	1	2	1	3	0.17
77	C17H10F7N3O4	453.27	110.52	0	0	0	0	1	0.55
78	C19H18F3N5O6	469.37	151.65	1	0	2	1	1	0.55
79	C17H12F3N3O8	443.29	175.15	1	0	1	1	2	0.11
80	C16H13F3N4O7	430.29	170.71	1	0	2	1	2	0.55
81	C17H13F2N3O9S	473.36	220.46	1	0	2	1	2	0.11
82	C19H15FN2O10	450.33	199.56	2	0	2	1	3	0.11
83	C19H17ClN4O8	464.81	165.18	1	0	2	1	1	0.55
84	C20H21N3O10S	495.46	186.97	1	1	2	1	1	0.55
85	C16H13F2N3O7S	429.35	183.16	0	0	2	1	1	0.11
86	C19H15F2N3O8	451.33	152.29	1	0	1	1	1	0.11
87	C17H11F5N2O6	434.27	124.96	0	0	0	0	1	0.55
88	C18H14F3N3O8	457.31	174.29	2	0	2	1	3	0.11
89	C19H17F4N5O5	471.36	135.1	0	0	0	1	0	0.56
90	C19H19FN4O8	450.37	171.29	1	0	1	1	1	0.11
91	C17H14FN3O9	423.31	195.38	2	0	1	1	3	0.11
92	C17H14F3N3O7S	461.37	173.27	0	0	1	1	2	0.11
93	C16H14F2N6O5	408.32	160.51	1	0	1	1	1	0.11
94	C18H13F2N3O7	421.31	143.06	0	0	1	1	0	0.55
95	C18H14F2N2O7	408.31	123.19	0	0	0	0	0	0.55
96	C20H19F3N2O8	472.37	145.63	0	0	2	1	1	0.56
97	C17H14F2N4O8	440.31	176.06	1	0	2	1	1	0.11
98	C18H20N4O10S	484.44	224.85	1	1	2	1	2	0.55
99	C20H20FN3O10	481.39	181.75	1	1	2	1	2	0.11
100	C17H11F7N4O4	468.28	136.54	0	0	0	1	1	0.55

3O6G = 3-O-(6-galloylglucoside); Those compounds in bold letters passed the stringent druglikeness screening; #violations = number of violations