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| SMILES: | O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])C1(O)CO)c1cc(C(C)(C)C)c(O)c(c 1)C(C)(C)C |
| InChI: | InChI=1/C26H32O8/c1-24(2,3)15-7-13(8-16(22(15)28)25(4,5)6)20-14-9-18-19(33-12-32-18)10-17(14)34-26(31,11-27)21(20)23(29)30/h7-10,20-21,27-28,31H,11-12H2,1-6H3,(H,29,30)/p-1/t20-,21-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.526 g/mol | logS: -5.93065 | SlogP: 2.2872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.338239 | Sterimol/B1: 2.94729 | Sterimol/B2: 3.26749 | Sterimol/B3: 7.48825 | |||
| Sterimol/B4: 8.79242 | Sterimol/L: 14.0456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.178 | Positive charged surface: 477.21 | Negative charged surface: 233.968 | Volume: 441.75 | |||
| Hydrophobic surface: 420.373 | Hydrophilic surface: 290.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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