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| SMILES: | O=C(Nc1ccc(NC(=O)C)cc1)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C16H18N2O4/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(21)22/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.1235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.322 g/mol | logS: -1.98417 | SlogP: 0.9158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0180615 | Sterimol/B1: 2.69388 | Sterimol/B2: 3.18155 | Sterimol/B3: 3.85346 | |||
| Sterimol/B4: 4.88161 | Sterimol/L: 18.0189 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.323 | Positive charged surface: 314.619 | Negative charged surface: 218.703 | Volume: 281.625 | |||
| Hydrophobic surface: 359.234 | Hydrophilic surface: 174.089 | |||||
| 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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