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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H26N2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.4261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.452 g/mol | logS: -5.34866 | SlogP: 1.30847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146161 | Sterimol/B1: 2.53877 | Sterimol/B2: 5.59467 | Sterimol/B3: 6.74417 | |||
| Sterimol/B4: 7.263 | Sterimol/L: 15.8897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.577 | Positive charged surface: 384.413 | Negative charged surface: 282.165 | Volume: 383 | |||
| Hydrophobic surface: 491.757 | Hydrophilic surface: 174.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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