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| SMILES: | O=C([O-])C(NC(=O)NC1CCCCC1)Cc1ccccc1 |
| InChI: | InChI=1/C16H22N2O3/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,19,20)(H2,17,18,21)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=14.8518 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.355 g/mol | logS: -3.16113 | SlogP: 0.97947 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.124197 | Sterimol/B1: 2.54549 | Sterimol/B2: 3.41731 | Sterimol/B3: 3.81311 | |||
| Sterimol/B4: 8.99754 | Sterimol/L: 13.4028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.399 | Positive charged surface: 359.591 | Negative charged surface: 185.808 | Volume: 287.5 | |||
| Hydrophobic surface: 421.36 | Hydrophilic surface: 124.039 | |||||
| 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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