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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)C)Cc1ccccc1 |
| InChI: | InChI=1/C17H24N2O4/c1-11(2)9-15(17(22)23)19-16(21)14(18-12(3)20)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.8212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.381 g/mol | logS: -3.58812 | SlogP: 0.01457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0883766 | Sterimol/B1: 2.30636 | Sterimol/B2: 3.46183 | Sterimol/B3: 4.91412 | |||
| Sterimol/B4: 7.19244 | Sterimol/L: 15.218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.973 | Positive charged surface: 346.087 | Negative charged surface: 231.886 | Volume: 318.5 | |||
| Hydrophobic surface: 413.088 | Hydrophilic surface: 164.885 | |||||
| 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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