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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C)C(O)=O |
| InChI: | InChI=1/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.3545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.343 g/mol | logS: -0.11705 | SlogP: -1.2899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757851 | Sterimol/B1: 2.15434 | Sterimol/B2: 3.54549 | Sterimol/B3: 3.74422 | |||
| Sterimol/B4: 8.27357 | Sterimol/L: 13.907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.025 | Positive charged surface: 395.359 | Negative charged surface: 174.666 | Volume: 306.75 | |||
| Hydrophobic surface: 293.165 | Hydrophilic surface: 276.86 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules
