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| SMILES: | O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)N1CCCC1CO)C(C)(C)C |
| InChI: | InChI=1/C23H38N2O5/c1-23(2,3)19-16-30-21(28)12-8-6-4-5-7-10-17(22(29)24-19)14-20(27)25-13-9-11-18(25)15-26/h5,7,17-19,26H,4,6,8-16H2,1-3H3,(H,24,29)/b7-5+/t17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.566 g/mol | logS: -2.48948 | SlogP: 2.5704 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0992806 | Sterimol/B1: 2.53249 | Sterimol/B2: 3.05121 | Sterimol/B3: 5.26198 | |||
| Sterimol/B4: 11.2236 | Sterimol/L: 16.8555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.74 | Positive charged surface: 515.44 | Negative charged surface: 177.3 | Volume: 428.625 | |||
| Hydrophobic surface: 514.265 | Hydrophilic surface: 178.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.