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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.1849 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: 0.0556747 | Sterimol/B1: 4.23409 | Sterimol/B2: 4.56084 | Sterimol/B3: 4.80055 | |||
| Sterimol/B4: 4.88851 | Sterimol/L: 21.7948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.16 | Positive charged surface: 461.833 | Negative charged surface: 236.328 | Volume: 372.375 | |||
| Hydrophobic surface: 416.341 | Hydrophilic surface: 281.819 | |||||
| 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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