Table 6.

Computed data for cleaned and prepared ligands

	pKa	pKb	logP = logD	logK	TC	HAC	HDO	RBC	PSA	R(G)	molpol	MMFF94	MOPAC
C21	11.58	− 2.9	− 5.38	− 17.44	0	11	8	4	189.53	20.11	28.97	177.5862	− 469.9
C22					0.003							205.8188	− 464.852
C23					0.001							178.4911	− 468.472
C31	11.55	− 3.49	− 7.49	− 50.179	0	16	11	7	268.68	29.45	42.78	285.7057	− 663.263
C32					0.005							274.8125	− 674.849
C33					0.001							275.0043	− 674.058
C41	10.56	− 3.52	− 9.78	− 103.062	0	22	15	10	368.06	39.36	57.32	318.1659	− 979.702
C42	11.53		− 9.61	− 99.559	0.002	21	14		347.83	38.8	56.6	359.4289	− 951.688
C43					0.003							400.5905	− 930.327
C5	11.7	− 3.52	− 12.47	− 165.71	− 0.001	26	17	17	434.82	48.13	70.51	472.1967	− 1087.63
C6	11.51	− 3.52	− 13.84	− 248.049	0.002	31	20	16	506.13	57.49	84.23	567.8972	− 1298.93
C7	11.49	− 3.73	− 15.96	− 347.241	0.003	36	23	19	585.28	66.84	98.04	694.9641	− 1490.82
C8	11.95	− 3.74	− 16.93	− 444.031	0.001	40	24	8	633.2	74.77	110.52	813.1349	− 1659.38

pKa, log acid dissociation constant; HDO, hydrogen bond donor; pKb, log base dissociation constant; RBC, rotatable bond count; LogP, log partition-coefficient; PSA, polar surface area; LogD, log distribution coefficient; R(G), Randic index; LogK, log binding constant; MMFF94, Merck molecular force field (kcal mol⁻¹); HAC, hydrogen bond acceptor; MOPAC, molecular orbital package (kcal mol⁻¹); TC, total charge