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| SMILES: | O1C2CCC1C(COCCCCCC)C2C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/p-1/b7-5+/t16-,17+,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.48 g/mol | logS: -4.35433 | SlogP: 3.2434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0261645 | Sterimol/B1: 3.07211 | Sterimol/B2: 3.83539 | Sterimol/B3: 3.83617 | |||
| Sterimol/B4: 6.21558 | Sterimol/L: 23.8469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.27 | Positive charged surface: 515.007 | Negative charged surface: 175.262 | Volume: 362.5 | |||
| Hydrophobic surface: 533.588 | Hydrophilic surface: 156.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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