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| SMILES: | O=C(NC(Cc1ccc(cc1)C)C(=O)NC(C(=O)[O-])C)c1ccccc1 |
| InChI: | InChI=1/C20H22N2O4/c1-13-8-10-15(11-9-13)12-17(19(24)21-14(2)20(25)26)22-18(23)16-6-4-3-5-7-16/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.1674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.398 g/mol | logS: -4.59037 | SlogP: 0.59069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11009 | Sterimol/B1: 2.4659 | Sterimol/B2: 3.70104 | Sterimol/B3: 4.05509 | |||
| Sterimol/B4: 10.5267 | Sterimol/L: 15.581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.716 | Positive charged surface: 352.287 | Negative charged surface: 283.428 | Volume: 346.125 | |||
| Hydrophobic surface: 476.904 | Hydrophilic surface: 158.812 | |||||
| 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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