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| SMILES: | O1C(CC(C)C1C(C(=O)C(C(O)C(CCc1ccc(C)c(O)c1C(=O)[O-])C)C)CC)( CC)C1OC(C)C(O)(CC1)CC |
| InChI: | InChI=1/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/p-1/t19-,21+,22-,23+,25+,26-,28+,31-,33-,34-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.0388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.79 g/mol | logS: -5.95289 | SlogP: 4.50749 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106768 | Sterimol/B1: 2.54282 | Sterimol/B2: 5.44478 | Sterimol/B3: 7.76062 | |||
| Sterimol/B4: 7.96168 | Sterimol/L: 20.8864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 888.551 | Positive charged surface: 601.606 | Negative charged surface: 286.945 | Volume: 605 | |||
| Hydrophobic surface: 655.956 | Hydrophilic surface: 232.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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