Table 4.

Computed molecular surface properties (ESP) and (ALIE).

Compound	Vs, min	Vs, max	$\overline{V}$ S	${\overline{V}}_s^{+}$	${\overline{V}}_s^{-}$	${\sigma }_{+}^2$	${\sigma }_{-}^2$	${\sigma }_{\mathit{tot}}^2$	ν	Π	$\overline{I}$S, min	$\overline{I}$ S, max	$\overline{I}$S	$\overline{I}$S, ave
2a	−  39.10	61.78	0.78	12.33	− 12.84	117.43	107.86	225.29	0.250	12.52	189.27	381.58	267.27	22.79
2b	− 38.02	58.37	0.79	11.52	− 12.58	73.07	102.34	175.41	0.243	11.92	192.16	375.08	267.06	21.05
2c	− 37.36	28.3	1.46	10.11	− 10.69	38.38	95.32	133.69	0.205	10.16	193.92	351.37	266.53	20.70
2d	− 36.12	34.45	3.44	11.88	− 12.01	44.80	93.45	138.25	0.219	11.18	198.19	366.83	273.56	20.49
2e	− 37.86	28.56	2.42	11.06	− 11.66	41.59	115.89	157.48	0.194	10.88	197.39	350.82	267.00	20.99
2f.	− 36.81	29.96	1.08	10.23	− 13.03	33.47	67.45	100.92	0.222	11.12	200.02	372.03	270.14	21.46
4a	− 39.53	60.9	0.56	11.61	− 11.61	75.18	93.02	168.20	0.247	11.59	190.00	380.37	264.67	23.28
4b	− 35.03	37.36	3.99	12.1	− 11.68	48.15	90.56	138.71	0.227	11.04	205.19	363.89	272.38	21.14
4c	− 38.51	60.02	1.09	12.16	− 11.48	90.48	66.21	156.68	0.244	11.80	198.28	378.52	268.13	22.92
4d	− 31.64	44.58	1.45	11.6	− 11.48	49.65	57.73	107.38	0.249	11.42	199.24	367.48	267.99	21.19

Units: V_{s, min,} V_{s, max,} $\overline{V}$ _S,${\overline{V}}_{\mathrm{s}}^{+}$, ${\overline{V}}_{\mathrm{s}}^{-}$, Π, $\overline{I}$ _{S, min,} $\overline{I}$_{S, max,} $\overline{I}$_S and $\overline{I}$_{S, ave} are in kcal/mol, ${\sigma }_{+}^2$, ${\sigma }_{-}^2$, ${\sigma }_{\mathrm{tot}}^2$ are in (kcal/mol)²; ν is unitless.