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| SMILES: | O=C(C(C(C(C(=O)CC(=O)[O-])C(=O)[O-])CCc1ccccc1)C(=O)[O-])CC( =O)[O-] |
| InChI: | InChI=1/C19H20O10/c20-12(8-14(22)23)16(18(26)27)11(7-6-10-4-2-1-3-5-10)17(19(28)29)13(21)9-15(24)25/h1-5,11,16-17H,6-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-4/t11-,16+,17- |
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Potential Energy Epot(MMFF94)=70.8474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.327 g/mol | logS: -3.28957 | SlogP: -4.61423 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.239637 | Sterimol/B1: 3.94608 | Sterimol/B2: 5.71094 | Sterimol/B3: 5.97724 | |||
| Sterimol/B4: 7.39116 | Sterimol/L: 13.9828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.259 | Positive charged surface: 230.883 | Negative charged surface: 386.375 | Volume: 342.625 | |||
| Hydrophobic surface: 259.595 | Hydrophilic surface: 357.664 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 8 | 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: 0 | ||||
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