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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CC(=O)[O-] |
| InChI: | InChI=1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/p-1/t11-,14+,15+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.313 g/mol | logS: -2.33123 | SlogP: -2.6923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0929944 | Sterimol/B1: 3.49693 | Sterimol/B2: 4.1024 | Sterimol/B3: 4.45044 | |||
| Sterimol/B4: 5.3921 | Sterimol/L: 15.531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.703 | Positive charged surface: 326.345 | Negative charged surface: 246.358 | Volume: 314.375 | |||
| Hydrophobic surface: 280.656 | Hydrophilic surface: 292.047 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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