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| SMILES: | O(C(=O)\C=C\c1ccc(O)cc1)C1CC(O)(CC(O)C1O)C(=O)[O-] |
| InChI: | InChI=1/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.2678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.304 g/mol | logS: -2.11153 | SlogP: -1.6862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698053 | Sterimol/B1: 2.65726 | Sterimol/B2: 3.65844 | Sterimol/B3: 4.11489 | |||
| Sterimol/B4: 6.74325 | Sterimol/L: 16.6459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.714 | Positive charged surface: 311.89 | Negative charged surface: 248.824 | Volume: 291.25 | |||
| Hydrophobic surface: 298.086 | Hydrophilic surface: 262.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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