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| SMILES: | O1C2C(C(OC(=O)C)(C)C1=O)C(OC(=O)C=C(C)C)CC(OC(=O)C)(C1C2C(=C C1O)C)C |
| InChI: | InChI=1/C24H32O9/c1-11(2)8-17(28)30-16-10-23(6,32-13(4)25)19-15(27)9-12(3)18(19)21-20(16)24(7,22(29)31-21)33-14(5)26/h8-9,15-16,18-21,27H,10H2,1-7H3/t15-,16-,18-,19+,20+,21-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=230.665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.511 g/mol | logS: -4.2405 | SlogP: 2.0065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.23025 | Sterimol/B1: 2.05738 | Sterimol/B2: 2.23114 | Sterimol/B3: 7.25844 | |||
| Sterimol/B4: 10.2126 | Sterimol/L: 14.6373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.671 | Positive charged surface: 436.522 | Negative charged surface: 246.149 | Volume: 426.375 | |||
| Hydrophobic surface: 500.147 | Hydrophilic surface: 182.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.