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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(C=C2)CO)C(=O)[O-] |
| InChI: | InChI=1/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/p-1/t6-,8+,9-,10-,11-,12-,14+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=73.6123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.333 g/mol | logS: 0.2335 | SlogP: -4.6814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147973 | Sterimol/B1: 2.91872 | Sterimol/B2: 5.13278 | Sterimol/B3: 5.20193 | |||
| Sterimol/B4: 5.60555 | Sterimol/L: 13.8299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.261 | Positive charged surface: 356.332 | Negative charged surface: 203.929 | Volume: 319.5 | |||
| Hydrophobic surface: 246.483 | Hydrophilic surface: 313.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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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