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| SMILES: | OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC(=O)[O-] |
| InChI: | InChI=1/C23H24N2O4/c26-21(27)13-16-10-11-25(23(29)15-6-2-1-3-7-15)20(22(16)28)12-17-14-24-19-9-5-4-8-18(17)19/h1-9,14,16,20,22,24,28H,10-13H2,(H,26,27)/p-1/t16-,20+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.0287 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.447 g/mol | logS: -3.9069 | SlogP: 1.74217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166084 | Sterimol/B1: 2.488 | Sterimol/B2: 4.02827 | Sterimol/B3: 4.7915 | |||
| Sterimol/B4: 10.0296 | Sterimol/L: 16.632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.552 | Positive charged surface: 358.458 | Negative charged surface: 285.525 | Volume: 374.75 | |||
| Hydrophobic surface: 476.599 | Hydrophilic surface: 171.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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