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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)=69.011 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: 0.104218 | Sterimol/B1: 2.56613 | Sterimol/B2: 3.59686 | Sterimol/B3: 4.53156 | |||
| Sterimol/B4: 5.57147 | Sterimol/L: 16.0639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.535 | Positive charged surface: 315.524 | Negative charged surface: 228.011 | Volume: 297.375 | |||
| Hydrophobic surface: 292.666 | Hydrophilic surface: 250.869 | |||||
| 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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