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| SMILES: | OC1C2C3CCC(C(CCCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C |
| InChI: | InChI=1/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/p-1/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.8017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.599 g/mol | logS: -7.03952 | SlogP: 3.5333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108128 | Sterimol/B1: 2.48207 | Sterimol/B2: 3.80355 | Sterimol/B3: 5.34723 | |||
| Sterimol/B4: 7.17851 | Sterimol/L: 19.2152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.345 | Positive charged surface: 466.754 | Negative charged surface: 186.591 | Volume: 422.625 | |||
| Hydrophobic surface: 434.859 | Hydrophilic surface: 218.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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