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| SMILES: | O(C)c1ccc(cc1)C(C(CC(=O)[O-])C(=O)[O-])CCCC(=O)[O-] |
| InChI: | InChI=1/C16H20O7/c1-23-11-7-5-10(6-8-11)12(3-2-4-14(17)18)13(16(21)22)9-15(19)20/h5-8,12-13H,2-4,9H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.4015 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.305 g/mol | logS: -2.35103 | SlogP: -1.7949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145034 | Sterimol/B1: 3.21575 | Sterimol/B2: 3.96624 | Sterimol/B3: 4.62046 | |||
| Sterimol/B4: 7.4881 | Sterimol/L: 15.8391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.713 | Positive charged surface: 296.409 | Negative charged surface: 244.303 | Volume: 293.625 | |||
| Hydrophobic surface: 290.754 | Hydrophilic surface: 249.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 6 | 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: 1 | ||||
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