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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)CO)C(=O)[O-] |
| InChI: | InChI=1/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/p-1/t7-,9-,10+,11+,12+,13+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.7101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.334 g/mol | logS: 0.14585 | SlogP: -3.6522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202701 | Sterimol/B1: 3.531 | Sterimol/B2: 5.29509 | Sterimol/B3: 5.71605 | |||
| Sterimol/B4: 5.77685 | Sterimol/L: 13.0627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.03 | Positive charged surface: 349.566 | Negative charged surface: 205.464 | Volume: 312.5 | |||
| Hydrophobic surface: 258.253 | Hydrophilic surface: 296.777 | |||||
| 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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