Lipinski’s rules violation | Rotatable bonds | H acceptor | H donor | Molecular surface area | Polar surface area | Log D | LogP | Molecular weight | Ligand |
0 | 3 | 4 | 2 | 322.98 | 91.85 | −0.36 | 1.9 | 277 | 1a |
0 | 4 | 5 | 2 | 423.51 | 109.68 | 1.88 | 2.88 | 357 | 1b |
1 | 5 | 2 | 2 | 463 | 66.58 | 5.42 | 5.42 | 376 | 1c |
0 | 3 | 5 | 3 | 341.99 | 112.08 | −0.76 | 1.62 | 273 | 2a |
0 | 4 | 6 | 3 | 433.91 | 129.91 | 1.48 | 2.6 | 373 | 2b |
1 | 4 | 6 | 4 | 470.22 | 141.18 | 2.25 | 3.55 | 412 | 2c |
0 | 4 | 5 | 3 | 352.68 | 129.15 | −4.46 | 1.42 | 321 | 3a |
0 | 3 | 6 | 1 | 425.3 | 117.96 | 1.07 | 2.09 | 383 | 3b |
1 | 6 | 8 | 4 | 510.51 | 175.32 | −5.66 | 2.5 | 468 | 3c |
0 | 2 | 4 | 1 | 375.86 | 97.54 | 1.18 | 1.18 | 302 | 3d |
0 | 6 | 7 | 2 | 497.92 | 92.34 | 4.49 | 4.49 | 450 | 4a |
1 | 7 | 7 | 2 | 605.78 | 109.68 | 5.11 | 6.11 | 530 | 4b |
1 | 10 | 10 | 4 | 798.4 | 124.78 | 7.13 | 8.27 | 728 | 4c |
0 | 6 | 4 | 2 | 473.42 | 91.85 | 1.91 | 4.17 | 361 | 5a |
1 | 7 | 5 | 2 | 572.36 | 109.68 | 4.55 | 5.15 | 441 | 5b |
1 | 10 | 4 | 2 | 744.84 | 100.72 | 6.88 | 8 | 548 | 5c |
1 | 5 | 5 | 3 | 488.65 | 103.88 | 3.13 | 5.39 | 396 | 6a |
1 | 6 | 6 | 3 | 587.5 | 121.71 | 5.36 | 6.37 | 476 | 6b |
1 | 8 | 6 | 4 | 781.3 | 124.78 | 9.3 | 10.44 | 618 | 6c |
0 | 5 | 5 | 3 | 387.35 | 120.95 | −1.44 | 0.83 | 334 | 7a |
0 | 6 | 6 | 3 | 488.23 | 138.78 | 0.8 | 1.81 | 414 | 7b |
1 | 8 | 6 | 4 | 579.77 | 158.92 | 0.17 | 1.31 | 494 | 7c |
0 | 5 | 5 | 1 | 434.89 | 109.77 | −0.13 | 2.25 | 335 | 8a |
0 | 6 | 6 | 1 | 548.54 | 127.6 | 1.86 | 2.71 | 416 | 8b |
0 | 5 | 4 | 2 | 441.42 | 115.56 | 1.67 | 1.67 | 334 | 8c |