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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)CCCC(O)C |
| InChI: | InChI=1/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/p-1/b4-2+,12-11+/t14-,15-,16+,17+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.6669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.462 g/mol | logS: -1.84632 | SlogP: 0.8872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393253 | Sterimol/B1: 3.02825 | Sterimol/B2: 4.33837 | Sterimol/B3: 4.44879 | |||
| Sterimol/B4: 8.10279 | Sterimol/L: 21.546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.321 | Positive charged surface: 485.907 | Negative charged surface: 233.414 | Volume: 374.5 | |||
| Hydrophobic surface: 426.991 | Hydrophilic surface: 292.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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