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| SMILES: | O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)[O-])ccc1)CC |
| InChI: | InChI=1/C19H26N2O5/c1-3-13-12-21(9-8-14(13)11-17(22)23)19(25)20-16-7-5-6-15(10-16)18(24)26-4-2/h5-7,10,13-14H,3-4,8-9,11-12H2,1-2H3,(H,20,25)(H,22,23)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=30.156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.51505 | SlogP: 1.8833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0338578 | Sterimol/B1: 2.07263 | Sterimol/B2: 2.55388 | Sterimol/B3: 4.50811 | |||
| Sterimol/B4: 8.18202 | Sterimol/L: 20.1884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.413 | Positive charged surface: 422.83 | Negative charged surface: 224.583 | Volume: 349.375 | |||
| Hydrophobic surface: 444.612 | Hydrophilic surface: 202.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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