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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C22H23N3O5/c1-14(24-22(29)30-13-15-7-3-2-4-8-15)20(26)25-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,29)(H,25,26)(H,27,28)/p-1/t14-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.434 g/mol | logS: -4.48317 | SlogP: 1.52637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12168 | Sterimol/B1: 1.969 | Sterimol/B2: 4.50516 | Sterimol/B3: 4.60385 | |||
| Sterimol/B4: 9.16567 | Sterimol/L: 17.5443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.931 | Positive charged surface: 386.68 | Negative charged surface: 284.356 | Volume: 387 | |||
| Hydrophobic surface: 464.026 | Hydrophilic surface: 209.905 | |||||
| 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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