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| SMILES: | O=C(Nc1ccccc1C(=O)NCc1ccccc1C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C23H24N2O4/c1-15-8-2-3-9-16(15)14-24-21(26)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h2-9,12-13,17-18H,10-11,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.4975 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.447 g/mol | logS: -4.16267 | SlogP: 2.46222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0895685 | Sterimol/B1: 1.99707 | Sterimol/B2: 4.23318 | Sterimol/B3: 6.765 | |||
| Sterimol/B4: 7.74902 | Sterimol/L: 18.1618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.145 | Positive charged surface: 383.966 | Negative charged surface: 292.179 | Volume: 383.5 | |||
| Hydrophobic surface: 517.54 | Hydrophilic surface: 158.605 | |||||
| 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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