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| SMILES: | O(C(=O)\C=C\c1cc(OC)c(O)cc1)C1C(O)CC(O)(CC1O)C(=O)[O-] |
| InChI: | InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12+,15-,17+ |
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Potential Energy Epot(MMFF94)=74.1459 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.33 g/mol | logS: -2.16191 | SlogP: -1.6776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0387517 | Sterimol/B1: 1.969 | Sterimol/B2: 3.58611 | Sterimol/B3: 3.89189 | |||
| Sterimol/B4: 6.84928 | Sterimol/L: 18.9133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.622 | Positive charged surface: 363.233 | Negative charged surface: 235.389 | Volume: 313.125 | |||
| Hydrophobic surface: 359.397 | Hydrophilic surface: 239.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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