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| SMILES: | O=C([O-])C1Nc2c(cc(NC(=O)C)cc2)C2C1CC=C2 |
| InChI: | InChI=1/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/p-1/t10-,11+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.7586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 271.296 g/mol | logS: -2.31842 | SlogP: 0.8487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370848 | Sterimol/B1: 3.01834 | Sterimol/B2: 3.06936 | Sterimol/B3: 3.84042 | |||
| Sterimol/B4: 5.53687 | Sterimol/L: 15.2507 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.749 | Positive charged surface: 287.032 | Negative charged surface: 196.716 | Volume: 253.25 | |||
| Hydrophobic surface: 306.233 | Hydrophilic surface: 177.516 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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