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| SMILES: | O=C1N(C(=O)C2C1C1CC2CC1)c1ccc(NC(=O)CCC(O)=O)cc1 |
| InChI: | InChI=1/C19H20N2O5/c22-14(7-8-15(23)24)20-12-3-5-13(6-4-12)21-18(25)16-10-1-2-11(9-10)17(16)19(21)26/h3-6,10-11,16-17H,1-2,7-9H2,(H,20,22)(H,23,24)/t10-,11+,16-,17+ |
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Potential Energy Epot(MMFF94)=99.7747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.378 g/mol | logS: -3.48786 | SlogP: 2.0254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433474 | Sterimol/B1: 3.09516 | Sterimol/B2: 3.44489 | Sterimol/B3: 4.6226 | |||
| Sterimol/B4: 4.8969 | Sterimol/L: 19.3686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.856 | Positive charged surface: 371.956 | Negative charged surface: 213.9 | Volume: 319.125 | |||
| Hydrophobic surface: 383.233 | Hydrophilic surface: 202.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
