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| SMILES: | O=C(Nc1ccccc1C(=O)NCCc1ccccc1)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C23H24N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-9,12-13,17-18H,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=35.6566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.447 g/mol | logS: -3.75022 | SlogP: 1.92987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0634229 | Sterimol/B1: 3.22622 | Sterimol/B2: 3.6478 | Sterimol/B3: 4.01764 | |||
| Sterimol/B4: 9.0717 | Sterimol/L: 16.9779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.455 | Positive charged surface: 384.996 | Negative charged surface: 271.46 | Volume: 379.625 | |||
| Hydrophobic surface: 533.71 | Hydrophilic surface: 122.745 | |||||
| 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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