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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)CC3)C(O C)=O |
| InChI: | InChI=1/C26H36O8/c1-15(27)34-17-4-10-25(22(29)32-3)19-5-8-23(2)18(16-12-21(28)33-14-16)7-11-26(23,31)20(19)6-9-24(25,30)13-17/h12,17-20,30-31H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,23+,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.58 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.566 g/mol | logS: -3.6246 | SlogP: 2.4431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143586 | Sterimol/B1: 3.6773 | Sterimol/B2: 3.99651 | Sterimol/B3: 4.97707 | |||
| Sterimol/B4: 7.41975 | Sterimol/L: 19.3161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.23 | Positive charged surface: 472.77 | Negative charged surface: 193.46 | Volume: 437.75 | |||
| Hydrophobic surface: 485.298 | Hydrophilic surface: 180.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.