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| SMILES: | O1C(OC(C(O)C(O)C(O)CO)C=O)(CO)C([O-])C(O)C1CO |
| InChI: | InChI=1/C12H21O11/c13-1-5(17)8(18)9(19)6(2-14)22-12(4-16)11(21)10(20)7(3-15)23-12/h2,5-11,13,15-20H,1,3-4H2/q-1/t5-,6-,7-,8-,9+,10-,11+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.8512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.289 g/mol | logS: 1.43563 | SlogP: -5.1148 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.239489 | Sterimol/B1: 2.48996 | Sterimol/B2: 3.20185 | Sterimol/B3: 5.42778 | |||
| Sterimol/B4: 8.48226 | Sterimol/L: 12.4735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.715 | Positive charged surface: 304.46 | Negative charged surface: 182.255 | Volume: 277.25 | |||
| Hydrophobic surface: 196.644 | Hydrophilic surface: 290.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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