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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2OC(C)(C)C(O)c2ccc1 |
| InChI: | InChI=1/C16H20O9/c1-16(2)13(20)6-4-3-5-7(11(6)25-16)23-15-10(19)8(17)9(18)12(24-15)14(21)22/h3-5,8-10,12-13,15,17-20H,1-2H3,(H,21,22)/p-1/t8-,9-,10+,12-,13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.319 g/mol | logS: -1.8808 | SlogP: -2.0772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753569 | Sterimol/B1: 2.02771 | Sterimol/B2: 3.87584 | Sterimol/B3: 5.40799 | |||
| Sterimol/B4: 6.17007 | Sterimol/L: 14.7124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.759 | Positive charged surface: 335.25 | Negative charged surface: 222.509 | Volume: 298.625 | |||
| Hydrophobic surface: 284.015 | Hydrophilic surface: 273.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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