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| SMILES: | O1C2CC(C1C\C(=C/CC\C(=C\CCC2(O)C)\C)\C)C(C(=O)[O-])=C |
| InChI: | InChI=1/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22)12-18(24-17)20(4,23)10-6-9-13/h8-9,16-18,23H,3,5-7,10-12H2,1-2,4H3,(H,21,22)/p-1/b13-9-,14-8+/t16-,17+,18+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.7719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -2.90468 | SlogP: 2.6739 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.323841 | Sterimol/B1: 2.54218 | Sterimol/B2: 3.30185 | Sterimol/B3: 5.84212 | |||
| Sterimol/B4: 8.85585 | Sterimol/L: 11.716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.882 | Positive charged surface: 355.115 | Negative charged surface: 176.767 | Volume: 347.75 | |||
| Hydrophobic surface: 376.896 | Hydrophilic surface: 154.986 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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