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| SMILES: | O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(Cc1ccccc1)C3CC=C |
| InChI: | InChI=1/C19H19NO4/c1-2-6-14-19-10-9-13(24-19)15(18(22)23)16(19)17(21)20(14)11-12-7-4-3-5-8-12/h2-5,7-10,13-16H,1,6,11H2,(H,22,23)/p-1/t13-,14-,15+,16+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.2619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.356 g/mol | logS: -2.98085 | SlogP: 0.9296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196432 | Sterimol/B1: 2.097 | Sterimol/B2: 3.32857 | Sterimol/B3: 5.08363 | |||
| Sterimol/B4: 9.06713 | Sterimol/L: 13.8777 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.603 | Positive charged surface: 290.579 | Negative charged surface: 241.023 | Volume: 308 | |||
| Hydrophobic surface: 334.007 | Hydrophilic surface: 197.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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