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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)/p-1/t7-,9+,10+,11-,12-,13-,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.1616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.335 g/mol | logS: -0.3775 | SlogP: -2.6246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180315 | Sterimol/B1: 2.27917 | Sterimol/B2: 2.57214 | Sterimol/B3: 5.20597 | |||
| Sterimol/B4: 8.83547 | Sterimol/L: 12.8646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.368 | Positive charged surface: 336.221 | Negative charged surface: 199.147 | Volume: 304.625 | |||
| Hydrophobic surface: 303.313 | Hydrophilic surface: 232.055 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 1 | ||||
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