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| SMILES: | OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16+,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.479 g/mol | logS: -3.29679 | SlogP: 1.7082 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419475 | Sterimol/B1: 3.553 | Sterimol/B2: 4.35499 | Sterimol/B3: 4.60477 | |||
| Sterimol/B4: 8.22326 | Sterimol/L: 21.3876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.611 | Positive charged surface: 516.237 | Negative charged surface: 203.374 | Volume: 370.75 | |||
| Hydrophobic surface: 461.817 | Hydrophilic surface: 257.794 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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