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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(=O)[O-])C(O)CO |
| InChI: | InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4+,5-,6+,7-,8+,9+,10+,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.1339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.288 g/mol | logS: 1.45864 | SlogP: -7.0036 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166968 | Sterimol/B1: 2.37059 | Sterimol/B2: 4.65887 | Sterimol/B3: 5.32197 | |||
| Sterimol/B4: 5.85739 | Sterimol/L: 12.9794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.331 | Positive charged surface: 306.052 | Negative charged surface: 188.278 | Volume: 280.375 | |||
| Hydrophobic surface: 183.022 | Hydrophilic surface: 311.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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