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| SMILES: | O1CCOC12CC1CC(O)C3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C1(CC2)C |
| InChI: | InChI=1/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18-,19-,20+,23+,24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=177.548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.6 g/mol | logS: -4.8791 | SlogP: 4.0391 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108858 | Sterimol/B1: 3.59673 | Sterimol/B2: 3.68149 | Sterimol/B3: 4.46679 | |||
| Sterimol/B4: 6.8448 | Sterimol/L: 18.1399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.464 | Positive charged surface: 485.333 | Negative charged surface: 170.131 | Volume: 429.375 | |||
| Hydrophobic surface: 446.356 | Hydrophilic surface: 209.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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Ions/Tautomers related molecules
