Table 9. Molecular Descriptors of Compounds 4a–l from the QSAR Study^a.

	Lipinski parameters						Veber parameters			other molecular parameters
entry	MW	HB Don	HBAcc	logP (o/w)	MR	Lip. Vio.	TPSA	no. of RB	Veb. Vio.	no. of H	V.Vol.	ρ	S	CLP	% ABS	P
4a	268.23	5	2	1.32	63.62	0	71.45	2	0	19	168.53	1.59	–2.69	0.17	84.35	22.84
4b	269.22	6	2	0.98	61.42	0	84.34	2	0	17	201.59	1.66	–2.13	–0.5	79.90	22.87
4c	301.29	6	2	1.50	69.27	0	84.35	2	0	18	219.25	1.71	–3.85	–0.01	79.89	25.73
4d	252.17	7	3	0.04	57.21	0	100.14	2	0	16	195.86	1.66	–2.18	–1.32	74.45	36.90
4e	313.23	8	2	1.26	69.66	0	117.28	3	0	18	229.08	1.73	–3.15	–0.76	68.53	25.26
4f	314.22	9	2	0.92	67.46	0	130.17	3	0	16	224.92	1.81	–2.59	–1.42	64.10	24.25
4g	346.29	9	2	1.44	75.30	0	130.16	3	0	17	242.58	1.85	–4.31	–0.93	64.09	27.55
4h	297.17	10	3	–0.02	63.24	0	145.96	3	0	15	219.20	1.82	–2.64	–2.24	58.64	22.91
4i	339.36	6	2	2.15	86.02	0	74.69	5	0	32	285.25	1.41	–3.33	0.88	83.23	32.24
4j	340.35	7	2	1.81	83.82	0	87.58	5	0	30	281.10	1.46	–2.77	0.21	78.78	34.53
4k	372.41	7	2	2.33	91.67	0	87.59	5	0	31	298.76	1.51	–4.48	0.74	78.77	34.56
4l	323.29	8	3	0.87	79.60	0	103.87	5	0	29	275.37	1.45	–2.82	–0.61	73.16	29.88

^aM_W: molecular weight; HB Don: hydrogen bond donors (n ON); HB Acc: hydrogen bond acceptors (n OH NH); logP: log of octanol to water partition coefficient; MR: molecular refractivity (cm³/mol); Lip. Vio.: Lipinski violations; TPSA: total polar surface area (A°)²; no. of RB: number of rotatable bonds; Veb. Vio.: Veber violations; no. of “H”: number of hydrophobic atoms; V.vol.: van der Waals volume; ρ: density (g/cc); S: solubility; CLP: ClogP; % ABS: % of absorption; P: polarizability (A^o3).