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| SMILES: | O=C1CC=C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4+,14-12+/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=17.4916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -4.15245 | SlogP: 2.8657 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649458 | Sterimol/B1: 2.59488 | Sterimol/B2: 4.4504 | Sterimol/B3: 6.89515 | |||
| Sterimol/B4: 8.71966 | Sterimol/L: 16.027 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.069 | Positive charged surface: 461.035 | Negative charged surface: 226.034 | Volume: 353.75 | |||
| Hydrophobic surface: 453.95 | Hydrophilic surface: 233.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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