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| SMILES: | O1C2C1C1C(O)(C(OC(=O)C)C(=O)C34C(CCC(C3)C(O)(C4)C)C1(O)C)C2( C)C |
| InChI: | InChI=1/C22H32O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-14,16-17,25-27H,6-9H2,1-5H3/t11-,12-,13-,14-,16-,17+,19+,20+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=212.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.491 g/mol | logS: -2.54348 | SlogP: 0.9637 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.200149 | Sterimol/B1: 2.29796 | Sterimol/B2: 3.52625 | Sterimol/B3: 4.55594 | |||
| Sterimol/B4: 9.46443 | Sterimol/L: 13.212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.5 | Positive charged surface: 380.936 | Negative charged surface: 188.564 | Volume: 375.5 | |||
| Hydrophobic surface: 384.185 | Hydrophilic surface: 185.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.