Table 2.
QSAR data for optimized compounds.
| Function | Dithymoquinone | Oleuropein | δ-Hederin | Zinc Oxide |
|---|---|---|---|---|
| Surface area (compound) (Å2) | 287.26 | 761.95 | 680.82 | 605.19 |
| Surface area (Grid) (Å2) | 510.16 | 772.18 | 757.99 | 465.81 |
| Volume (Å3) | 857.42 | 1317.98 | 1399.58 | 752.79 |
| Hydration energy (kcal/mol) | −5.00 | −35.71 | −25.96 | −101.84 |
| Log P | 6.35 | 4.15 | 3.57 | 0.50 |
| Refractivity (Å3) | 21.58 | 62.94 | 87.31 | 5.52 |
| Polarizability (Å3) | 20.48 | 39.28 | 43.53 | 2.97 |
| Mass (amu) | 304.22 | 493.32 | 553.42 | 1058.81 |
| Total energy (kcal/mol) | 55.7699 | 11.6418 | 35.8383 | 187.262 |
| Dipole Moment (Debye) | 0 | 1.8 | 1.15 | 1.115 |
| RMS Gradient (kcal/Å mol) | 0.08899 | 0.116 | 0.1357 | 0.08826 |