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| SMILES: | O1C2OC(C2)C(C\C=C/CCCC(O)=O)C1\C=C/C(O)CCCCC |
| InChI: | InChI=1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12-/t15-,16-,17+,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.471 g/mol | logS: -3.99979 | SlogP: 3.815 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652014 | Sterimol/B1: 3.02977 | Sterimol/B2: 4.00033 | Sterimol/B3: 5.09877 | |||
| Sterimol/B4: 5.5146 | Sterimol/L: 21.1945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.337 | Positive charged surface: 431.116 | Negative charged surface: 177.091 | Volume: 360.25 | |||
| Hydrophobic surface: 428.894 | Hydrophilic surface: 247.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
