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| SMILES: | o1cccc1C(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.8667 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.45 g/mol | logS: -5.39013 | SlogP: 1.38277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183399 | Sterimol/B1: 3.37943 | Sterimol/B2: 3.46809 | Sterimol/B3: 5.04417 | |||
| Sterimol/B4: 7.99523 | Sterimol/L: 13.9632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.387 | Positive charged surface: 365.406 | Negative charged surface: 254.133 | Volume: 392.25 | |||
| Hydrophobic surface: 417.895 | Hydrophilic surface: 204.492 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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