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| SMILES: | O=C1N(C(C(=O)NC(CC(C)C)C(=O)[O-])c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c1-13(2)12-17(21(28)29)23-19(26)18(14-8-4-3-5-9-14)25-20(27)15-10-6-7-11-16(15)24-22(25)30/h3-11,13,17-18H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/p-1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.7612 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.434 g/mol | logS: -5.58809 | SlogP: 1.7919 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.176614 | Sterimol/B1: 3.05417 | Sterimol/B2: 3.23425 | Sterimol/B3: 5.84846 | |||
| Sterimol/B4: 9.63923 | Sterimol/L: 15.5478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.552 | Positive charged surface: 375.942 | Negative charged surface: 287.611 | Volume: 382.25 | |||
| Hydrophobic surface: 460.549 | Hydrophilic surface: 203.003 | |||||
| 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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