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| SMILES: | O=C1N(C(CCCC)C(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C19H23N3O5/c1-2-3-9-14(17(24)21-11-6-10-15(21)18(25)26)22-16(23)12-7-4-5-8-13(12)20-19(22)27/h4-5,7-8,14-15H,2-3,6,9-11H2,1H3,(H,20,27)(H,25,26)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.4519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.401 g/mol | logS: -4.26658 | SlogP: 0.974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17155 | Sterimol/B1: 2.46023 | Sterimol/B2: 3.13332 | Sterimol/B3: 5.47682 | |||
| Sterimol/B4: 9.88427 | Sterimol/L: 15.1632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.799 | Positive charged surface: 376.373 | Negative charged surface: 239.426 | Volume: 346.25 | |||
| Hydrophobic surface: 427.276 | Hydrophilic surface: 188.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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