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| SMILES: | O=C([O-])CCCC\C=C\CCCCCCC1CCC=C1 |
| InChI: | InChI=1/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/p-1/b4-2+/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=15.6412 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.428 g/mol | logS: -5.98048 | SlogP: 4.1597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0193986 | Sterimol/B1: 2.79812 | Sterimol/B2: 3.14665 | Sterimol/B3: 3.91995 | |||
| Sterimol/B4: 5.56094 | Sterimol/L: 21.6598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.443 | Positive charged surface: 459.149 | Negative charged surface: 176.294 | Volume: 316 | |||
| Hydrophobic surface: 486.664 | Hydrophilic surface: 148.779 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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