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| SMILES: | O=C(Nc1ccc(cc1)C(=O)NCc1cccnc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C21H23N3O4/c25-19(23-13-14-4-3-11-22-12-14)15-7-9-16(10-8-15)24-20(26)17-5-1-2-6-18(17)21(27)28/h3-4,7-12,17-18H,1-2,5-6,13H2,(H,23,25)(H,24,26)(H,27,28)/p-1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.424 g/mol | logS: -3.59493 | SlogP: 1.7728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0672635 | Sterimol/B1: 2.44409 | Sterimol/B2: 4.06572 | Sterimol/B3: 5.09682 | |||
| Sterimol/B4: 7.31622 | Sterimol/L: 18.273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.068 | Positive charged surface: 420.791 | Negative charged surface: 235.277 | Volume: 361.625 | |||
| Hydrophobic surface: 489.763 | Hydrophilic surface: 166.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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