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| SMILES: | OC1CC(O)C(C\C=C\CCCC(=O)[O-])C1CCC(O)CCCCC |
| InChI: | InChI=1/C20H36O5/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/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4+/t15-,16+,17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.9626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.495 g/mol | logS: -3.51436 | SlogP: 1.9322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0339668 | Sterimol/B1: 3.13756 | Sterimol/B2: 3.62721 | Sterimol/B3: 4.06964 | |||
| Sterimol/B4: 6.75691 | Sterimol/L: 23.6345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.091 | Positive charged surface: 515.068 | Negative charged surface: 197.023 | Volume: 376.125 | |||
| Hydrophobic surface: 483.519 | Hydrophilic surface: 228.572 | |||||
| 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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