Table 3.
Correlation coefficient of six-descriptor in HA model.
| Descriptor | Coefficient | t-test |
|---|---|---|
| ALFA polarizability (DIP) | 0.653 ± 0.056 | 11.755 |
| aWPSA-3 Weighted PPSA (Zefirov's PC) | −10.969 ± 0.860 | −12.756 |
| aHASA-1/TMSA (Zefirov's PC) | −73.908 ± 14.802 | −4.993 |
| Tot point-charge compd. of the molecular dipole | −7.799 ± 0.918 | −8.495 |
| aPNSA-2 Total charge weighted PNSA | −0.036 ± 0.005 | −7.757 |
| Final heat of formation | −0.059 ± 0.016 | −3.596 |
| R2 = 0.85, F = 63.64, RMS = 12.24, R cv 2 = 0.80 |
aTMSA: total molecular surface area; PNSA: partial negative surface area; PPSA: partial positive surface area.