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| SMILES: | Fc1ccc(cc1)-c1n(CCC(O)CC(O)CC(=O)[O-])c(C(C)C)c(C(=O)Nc2cccc c2)c1-c1ccccc1 |
| InChI: | InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.2412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 557.642 g/mol | logS: -7.66224 | SlogP: 5.2453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106619 | Sterimol/B1: 2.18862 | Sterimol/B2: 3.05365 | Sterimol/B3: 7.35073 | |||
| Sterimol/B4: 10.6647 | Sterimol/L: 21.4303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 866.678 | Positive charged surface: 508.24 | Negative charged surface: 358.438 | Volume: 539.5 | |||
| Hydrophobic surface: 678.68 | Hydrophilic surface: 187.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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