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| SMILES: | O1C23C4(O)C(O)(C(CC1=O)(C)C2(O)CCC(C)C3O)C(O)C(O)(C(C)C)C4C |
| InChI: | InChI=1/C20H32O8/c1-9(2)17(25)11(4)18(26)19(27,14(17)23)15(5)8-12(21)28-20(18)13(22)10(3)6-7-16(15,20)24/h9-11,13-14,22-27H,6-8H2,1-5H3/t10-,11+,13-,14-,15+,16-,17+,18-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=305.414 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.468 g/mol | logS: -1.48022 | SlogP: -0.9262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261792 | Sterimol/B1: 2.40229 | Sterimol/B2: 3.14268 | Sterimol/B3: 5.97693 | |||
| Sterimol/B4: 7.78698 | Sterimol/L: 13.248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.491 | Positive charged surface: 364.46 | Negative charged surface: 164.031 | Volume: 353.625 | |||
| Hydrophobic surface: 285.745 | Hydrophilic surface: 242.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.