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| SMILES: | O=C([O-])C(NC(=O)NCCCCCC)Cc1ccccc1 |
| InChI: | InChI=1/C16H24N2O3/c1-2-3-4-8-11-17-16(21)18-14(15(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,19,20)(H2,17,18,21)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=9.76744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.371 g/mol | logS: -3.76463 | SlogP: 1.22707 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0490041 | Sterimol/B1: 3.1647 | Sterimol/B2: 3.71557 | Sterimol/B3: 5.62995 | |||
| Sterimol/B4: 5.99307 | Sterimol/L: 16.8051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.313 | Positive charged surface: 387.772 | Negative charged surface: 194.542 | Volume: 300.375 | |||
| Hydrophobic surface: 430.327 | Hydrophilic surface: 151.986 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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