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| SMILES: | O=C([O-])/C(/C(=C\C(=O)[O-])/C)=C/C=C(\C=C/C=1C(CCCC=1C)(C)C )/C |
| InChI: | InChI=1/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/p-2/b11-9-,14-8+,16-13+,17-10+ |
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Potential Energy Epot(MMFF94)=77.4015 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.435 g/mol | logS: -7.49686 | SlogP: 2.388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.38628 | Sterimol/B1: 2.60192 | Sterimol/B2: 3.76113 | Sterimol/B3: 6.68172 | |||
| Sterimol/B4: 8.11743 | Sterimol/L: 13.2636 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.03 | Positive charged surface: 316.994 | Negative charged surface: 230.036 | Volume: 358.75 | |||
| Hydrophobic surface: 365.191 | Hydrophilic surface: 181.839 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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