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| SMILES: | O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)CC1CCCCC1 |
| InChI: | InChI=1/C23H38N2O5/c1-17(15-26)24-21(27)14-19-11-7-2-3-8-12-22(28)30-16-20(25-23(19)29)13-18-9-5-4-6-10-18/h2,7,17-20,26H,3-6,8-16H2,1H3,(H,24,27)(H,25,29)/b7-2+/t17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.566 g/mol | logS: -3.9256 | SlogP: 2.6183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176005 | Sterimol/B1: 3.35649 | Sterimol/B2: 4.92476 | Sterimol/B3: 5.99072 | |||
| Sterimol/B4: 8.29429 | Sterimol/L: 15.918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.9 | Positive charged surface: 531.229 | Negative charged surface: 146.671 | Volume: 421.625 | |||
| Hydrophobic surface: 527.868 | Hydrophilic surface: 150.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.