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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])Cc1ccccc1 |
| InChI: | InChI=1/C20H30N2O4/c1-13(2)10-16(19(24)22-17(20(25)26)11-14(3)4)21-18(23)12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.8579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.462 g/mol | logS: -5.14018 | SlogP: 1.04077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151185 | Sterimol/B1: 2.6827 | Sterimol/B2: 3.94114 | Sterimol/B3: 5.40251 | |||
| Sterimol/B4: 8.27894 | Sterimol/L: 15.9845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.368 | Positive charged surface: 401.202 | Negative charged surface: 248.166 | Volume: 373.25 | |||
| Hydrophobic surface: 452.5 | Hydrophilic surface: 196.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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