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| SMILES: | O1C(CCC(=O)CCCCC)C(C\C=C\CCCC(=O)[O-])C(O)CC1O |
| InChI: | InChI=1/C20H34O6/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/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/p-1/b7-4+/t16-,17-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=10.0744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.478 g/mol | logS: -3.35559 | SlogP: 1.8669 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0404829 | Sterimol/B1: 3.85678 | Sterimol/B2: 3.92949 | Sterimol/B3: 4.09686 | |||
| Sterimol/B4: 8.0391 | Sterimol/L: 22.1471 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.83 | Positive charged surface: 518.466 | Negative charged surface: 207.364 | Volume: 374.125 | |||
| Hydrophobic surface: 482.699 | Hydrophilic surface: 243.131 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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