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| SMILES: | O1C(\C=C\C(O)CCCCC)C(C\C=C\CCCC(=O)[O-])C(O)CC1=O |
| InChI: | InChI=1/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4+,13-12+/t15-,16+,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.462 g/mol | logS: -3.83117 | SlogP: 1.6429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111839 | Sterimol/B1: 3.98437 | Sterimol/B2: 4.13041 | Sterimol/B3: 5.82061 | |||
| Sterimol/B4: 8.7184 | Sterimol/L: 15.4178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.811 | Positive charged surface: 470.237 | Negative charged surface: 231.574 | Volume: 374.625 | |||
| Hydrophobic surface: 421.686 | Hydrophilic surface: 280.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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