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| SMILES: | O1C(C)C(O)C(O)C(OC2OC(=CC(O)C2O)C(=O)[O-])C1O |
| InChI: | InChI=1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4+,6-,7+,8+,9+,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=82.2963 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.258 g/mol | logS: -0.09799 | SlogP: -4.4576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153155 | Sterimol/B1: 2.6326 | Sterimol/B2: 3.35385 | Sterimol/B3: 4.75727 | |||
| Sterimol/B4: 6.48484 | Sterimol/L: 13.8639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.572 | Positive charged surface: 313.232 | Negative charged surface: 191.34 | Volume: 259.375 | |||
| Hydrophobic surface: 183.301 | Hydrophilic surface: 321.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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