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| SMILES: | O\1C2C(C/C/1=C\CCCCCC(=O)[O-])C(\C=C\C(O)CCCCC)C(O)C2 |
| InChI: | InChI=1/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/p-1/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.3523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.517 g/mol | logS: -3.82467 | SlogP: 2.854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0323227 | Sterimol/B1: 2.53289 | Sterimol/B2: 3.27418 | Sterimol/B3: 4.83438 | |||
| Sterimol/B4: 7.22183 | Sterimol/L: 26.0209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.32 | Positive charged surface: 548.038 | Negative charged surface: 210.282 | Volume: 397.625 | |||
| Hydrophobic surface: 545.691 | Hydrophilic surface: 212.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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