Table 2.
Molecular descriptors from molinspiration.
| Sl.No. | Compd No. | LogP | TPSA | natom | MW | nON | nOHN | nVio | nRot | Volume |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | L1 | 4.68 | 38.33 | 26 | 347.39 | 3 | 1 | 0 | 3 | 311.78 |
| 2 | L2 | 3.85 | 51.22 | 26 | 348.38 | 4 | 1 | 0 | 3 | 307.62 |
| 3 | L3 | 3.32 | 64.12 | 26 | 349.37 | 5 | 1 | 0 | 3 | 303.46 |
| 4 | L4 | 3.15 | 50.36 | 26 | 354.43 | 4 | 2 | 0 | 3 | 325.99 |
| 5 | L5 | 2.82 | 59.59 | 26 | 356.40 | 5 | 2 | 0 | 3 | 318.17 |
| 6 | L6 | 3.46 | 54.12 | 25 | 336.37 | 4 | 2 | 0 | 3 | 293.76 |
| 7 | L7 | 3.23 | 67.02 | 25 | 337.35 | 5 | 2 | 0 | 3 | 292.61 |
| 8 | L8 | 3.56 | 51.47 | 25 | 337.35 | 4 | 1 | 0 | 3 | 293.35 |
| 9 | L9 | 3.34 | 64.36 | 25 | 338.34 | 5 | 1 | 0 | 3 | 289.19 |
| 10 | L10 | 2.31 | 77.26 | 25 | 339.33 | 6 | 1 | 0 | 3 | 285.03 |
| 11 | L11 | 3.68 | 47.57 | 26 | 351.38 | 4 | 1 | 0 | 3 | 310.17 |
| 12 | L12 | 2.83 | 56.80 | 26 | 357.38 | 5 | 1 | 0 | 3 | 314.76 |
| 13 | L13 | 4.62 | 50.36 | 29 | 388.44 | 4 | 2 | 0 | 3 | 346.97 |
| 14 | L14 | 4.90 | 51.22 | 30 | 398.44 | 4 | 1 | 0 | 3 | 351.61 |
| 15 | L15 | 4.88 | 47.57 | 30 | 401.44 | 4 | 1 | 0 | 3 | 354.14 |
| 16 | L16 | 2.80 | 92.80 | 29 | 389.39 | 7 | 2 | 0 | 3 | 328.29 |
| 17 | L17 | 5.11 | 51.47 | 29 | 387.40 | 4 | 1 | 1 | 3 | 337.34 |
| 18 | L18 | 4.47 | 67.02 | 29 | 387.41 | 5 | 2 | 0 | 3 | 336.60 |
| 19 | L19 | 4.58 | 64.36 | 29 | 388.40 | 5 | 1 | 0 | 3 | 333.18 |
| 20 | L20 | 3.69 | 68.54 | 31 | 415.42 | 5 | 1 | 0 | 3 | 356.32 |
| 21 | Control | 3.84 | 58.20 | 26 | 346.43 | 4 | 2 | 0 | 4 | 328.73 |
LogP, the logarithm of compound partition coefficient between n-octanol and water; TPSA, topological polar surface area; natom, number of atoms; MW, molecular weight; nON, number of hydrogen bond acceptors; nOHN, number of hydrogen bond donors; nVio, number of violations; Nrotb, number of rotatable bonds.