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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)=100.165 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: 0.0614595 | Sterimol/B1: 2.64622 | Sterimol/B2: 4.34806 | Sterimol/B3: 4.88094 | |||
| Sterimol/B4: 5.02588 | Sterimol/L: 15.3672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.782 | Positive charged surface: 320.425 | Negative charged surface: 247.357 | Volume: 314.625 | |||
| Hydrophobic surface: 280.492 | Hydrophilic surface: 287.29 | |||||
| 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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