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| SMILES: | Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2- c1ccccc1)C |
| InChI: | InChI=1/C29H28FN3O4/c1-33-29-26(28(32-33)18-5-3-2-4-6-18)25(17-9-11-20(30)12-10-17)23(27(31-29)19-7-8-19)14-13-21(34)15-22(35)16-24(36)37/h2-6,9-14,19,21-22,34-35H,7-8,15-16H2,1H3,(H,36,37)/p-1/b14-13+/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.0507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.55 g/mol | logS: -7.68624 | SlogP: 3.9431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0813809 | Sterimol/B1: 2.26868 | Sterimol/B2: 3.77939 | Sterimol/B3: 4.42333 | |||
| Sterimol/B4: 11.2003 | Sterimol/L: 17.7116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.978 | Positive charged surface: 488.213 | Negative charged surface: 265.904 | Volume: 474 | |||
| Hydrophobic surface: 561.363 | Hydrophilic surface: 196.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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