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| SMILES: | O(C(=O)\C=C/c1cc(O)c(O)cc1)C1CC(O)(CC(O)C1O)C(=O)[O-] |
| InChI: | InChI=1/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2-/t11-,12-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.2203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.303 g/mol | logS: -1.74958 | SlogP: -1.9806 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692471 | Sterimol/B1: 2.40626 | Sterimol/B2: 4.10953 | Sterimol/B3: 4.49802 | |||
| Sterimol/B4: 4.60553 | Sterimol/L: 16.5348 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.219 | Positive charged surface: 320.152 | Negative charged surface: 231.067 | Volume: 297.375 | |||
| Hydrophobic surface: 260.551 | Hydrophilic surface: 290.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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