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| SMILES: | O1C(CO)C(OC2OC(C3OC(OC3C2O)(C)C)CO)C(O)C(O)C1OCc1ccccc1 |
| InChI: | InChI=1/C22H32O11/c1-22(2)32-18-13(9-24)30-21(16(27)19(18)33-22)31-17-12(8-23)29-20(15(26)14(17)25)28-10-11-6-4-3-5-7-11/h3-7,12-21,23-27H,8-10H2,1-2H3/t12-,13-,14-,15+,16+,17+,18+,19-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=182.339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.487 g/mol | logS: -2.11994 | SlogP: -1.108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106717 | Sterimol/B1: 2.50069 | Sterimol/B2: 4.73883 | Sterimol/B3: 5.5831 | |||
| Sterimol/B4: 8.31168 | Sterimol/L: 18.6272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.131 | Positive charged surface: 552.336 | Negative charged surface: 187.794 | Volume: 420.75 | |||
| Hydrophobic surface: 494.825 | Hydrophilic surface: 245.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.