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| SMILES: | O1C(CCCCC)C1\C=C\C=C\C=C/C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.2169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.449 g/mol | logS: -6.59136 | SlogP: 3.8692 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0170528 | Sterimol/B1: 3.0097 | Sterimol/B2: 3.54718 | Sterimol/B3: 3.67577 | |||
| Sterimol/B4: 6.04804 | Sterimol/L: 25.2616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.137 | Positive charged surface: 477.642 | Negative charged surface: 240.495 | Volume: 354.125 | |||
| Hydrophobic surface: 544.751 | Hydrophilic surface: 173.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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