Table 3.
QSAR rating for optimized compounds.
| Function | Comp. 1 | Comp. 2 | Comp. 3 | Comp. 4 | Comp. 5 |
|---|---|---|---|---|---|
| Surface area (Approx) (Å2) | 328.09 | 334.43 | 327.49 | 352.68 | 467.38 |
| Surface area (Grid) (Å2) | 433.13 | 453.32 | 426.52 | 456.62 | 437.25 |
| Volume (Å3) | 721.14 | 767.44 | 719.88 | 768.74 | 938.40 |
| Hydration energy (Kcal/mole) | 0.64 | −0.75 | 0.56 | −7.42 | −4.78 |
| Log P | 5.09 | 4.23 | 5.28 | 3.26 | 8.68 |
| Refractivity (Å3) | 50.58 | 54.54 | 50.37 | 66.11 | 60.60 |
| Polarizability (Å3) | 26.74 | 28.44 | 26.74 | 27.62 | 33.64 |
| Mass (amu) | 228.33 | 256.34 | 228.33 | 262.35 | 346.44 |
| Total energy (kcal/mol) | −57607.3 | −67071.6 | −57595.7 | −71860.0.5 | −91108 |
| Dipole Moment (Debye) | 2.878 | 3.355 | 2.496 | 3.602 | 7.496 |
| Free energy (kcal/mol) | −57607.3 | −67071.6 | −57595.7 | −71860.0.5 | −91108 |
| RMS Gradient (kcal/Å mol) | 0.08536 | 0.09712 | 0.09696 | 0.08229 | 0.09258 |