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| SMILES: | O(C(CC)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1)c1ccc(cc1C(CC)(C)C) C(CC)(C)C |
| InChI: | InChI=1/C33H42N2O4/c1-8-28(39-29-19-16-23(32(4,5)9-2)20-25(29)33(6,7)10-3)31(38)34-24-17-18-26(27(36)21-24)35-30(37)22-14-12-11-13-15-22/h11-21,28,36H,8-10H2,1-7H3,(H,34,38)(H,35,37)/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=216.745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.709 g/mol | logS: -10.3249 | SlogP: 7.8158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0541514 | Sterimol/B1: 2.50477 | Sterimol/B2: 3.05852 | Sterimol/B3: 7.3951 | |||
| Sterimol/B4: 9.02279 | Sterimol/L: 25.0161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 889.428 | Positive charged surface: 557.969 | Negative charged surface: 331.459 | Volume: 542.875 | |||
| Hydrophobic surface: 657.185 | Hydrophilic surface: 232.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.