Molecule | MW | No. of H-bond acceptors | No. of H-bond donors | TPSA | WLOGP | No. of Lipinski’s rule violations |
---|---|---|---|---|---|---|
Molecule 1 | 486.57 | 6 | 2 | 100.44 | 3.5 | 0 |
Molecule 2 | 516.59 | 7 | 2 | 109.67 | 3.51 | 1 |
Molecule 3 | 500.6 | 6 | 2 | 100.44 | 3.81 | 0 |
Molecule 4 | 528.65 | 6 | 2 | 100.44 | 4.62 | 1 |
Molecule 5 | 514.62 | 6 | 2 | 100.44 | 4.06 | 1 |
Molecule 6 | 504.56 | 7 | 2 | 100.44 | 4.06 | 1 |
Molecule 7 | 521.01 | 6 | 2 | 100.44 | 4.15 | 1 |
Molecule 8 | 565.46 | 6 | 2 | 100.44 | 4.26 | 1 |
Molecule 9 | 612.47 | 6 | 2 | 100.44 | 4.1 | 1 |
Molecule 10 | 504.56 | 7 | 2 | 100.44 | 4.06 | 1 |
Molecule 11 | 521.01 | 6 | 2 | 100.44 | 4.15 | 1 |
Molecule 12 | 565.46 | 6 | 2 | 100.44 | 4.26 | 1 |
Molecule 13 | 555.46 | 6 | 2 | 100.44 | 4.81 | 1 |
Molecule 14 | 583.46 | 7 | 2 | 100.44 | 4.82 | 1 |
Molecule 15 | 539 | 7 | 2 | 100.44 | 4.71 | 1 |
Molecule 16 | 480.61 | 6 | 2 | 100.44 | 3.7 | 0 |
Molecule 17 | 526.63 | 6 | 2 | 100.44 | 3.62 | 1 |
Molecule 18 | 610.45 | 6 | 2 | 100.44 | 3.1 | 1 |
Molecule 19 | 513.59 | 6 | 2 | 106.43 | 4.08 | 1 |
Molecule 20 | 597.41 | 6 | 2 | 106.43 | 3.56 | 1 |
Molecule 21 | 628.46 | 6 | 3 | 120.41 | 3.4 | 1 |
Molecule 22 | 542.63 | 6 | 3 | 120.41 | 2.91 | 1 |
Molecule 23 | 626.45 | 6 | 3 | 120.41 | 2.39 | 1 |
Molecule 24 | 529.59 | 6 | 3 | 126.4 | 3.37 | 1 |
Molecule 25 | 613.41 | 6 | 3 | 126.4 | 2.86 | 1 |
Molecule 26 | 515.61 | 6 | 3 | 112.47 | 3.79 | 1 |
Molecule 27 | 543.66 | 6 | 3 | 112.47 | 4.83 | 1 |
Molecule 28 | 569.7 | 6 | 3 | 112.47 | 5.37 | 1 |