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| SMILES: | OC(C(C(O)\C=C\C(O)CCCCC)C\C=C\CCCC(=O)[O-])CC=O |
| InChI: | InChI=1/C20H34O6/c1-2-3-6-9-16(22)12-13-18(23)17(19(24)14-15-21)10-7-4-5-8-11-20(25)26/h4,7,12-13,15-19,22-24H,2-3,5-6,8-11,14H2,1H3,(H,25,26)/p-1/b7-4+,13-12+/t16-,17+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.0142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -3.10417 | SlogP: 1.2773 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0818346 | Sterimol/B1: 3.47508 | Sterimol/B2: 4.81217 | Sterimol/B3: 5.76468 | |||
| Sterimol/B4: 7.23958 | Sterimol/L: 21.4566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.338 | Positive charged surface: 480.982 | Negative charged surface: 243.355 | Volume: 384 | |||
| Hydrophobic surface: 426.786 | Hydrophilic surface: 297.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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