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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1ccc(O)cc1 |
| InChI: | InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18+,19+,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.413 g/mol | logS: -1.72766 | SlogP: -0.20243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0689885 | Sterimol/B1: 2.7325 | Sterimol/B2: 4.29149 | Sterimol/B3: 4.97293 | |||
| Sterimol/B4: 7.07265 | Sterimol/L: 18.9536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.894 | Positive charged surface: 471.793 | Negative charged surface: 216.101 | Volume: 380.375 | |||
| Hydrophobic surface: 369.975 | Hydrophilic surface: 317.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.