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| SMILES: | O=C1N(C(C(CC)C)C(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C19H23N3O5/c1-3-11(2)15(17(24)21-10-6-9-14(21)18(25)26)22-16(23)12-7-4-5-8-13(12)20-19(22)27/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,20,27)(H,25,26)/p-1/t11-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.5922 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.401 g/mol | logS: -3.95313 | SlogP: 0.8299 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186896 | Sterimol/B1: 2.51413 | Sterimol/B2: 3.44485 | Sterimol/B3: 4.97565 | |||
| Sterimol/B4: 8.37869 | Sterimol/L: 14.4828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.813 | Positive charged surface: 343.115 | Negative charged surface: 240.698 | Volume: 343.75 | |||
| Hydrophobic surface: 401.597 | Hydrophilic surface: 182.216 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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