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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)=62.4055 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: 0.0685692 | Sterimol/B1: 2.70967 | Sterimol/B2: 3.08994 | Sterimol/B3: 4.97578 | |||
| Sterimol/B4: 5.61991 | Sterimol/L: 17.5026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.344 | Positive charged surface: 304.777 | Negative charged surface: 248.566 | Volume: 291.125 | |||
| Hydrophobic surface: 310.469 | Hydrophilic surface: 242.875 | |||||
| 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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