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| SMILES: | OC1CC(O)C(\C=C\C(O)C(CCCC)(C)C)C1CC\C=C\CCC(=O)[O-] |
| InChI: | InChI=1/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6-7,12-13,16-20,23-25H,4-5,8-11,14-15H2,1-3H3,(H,26,27)/p-1/b7-6+,13-12+/t16-,17-,18+,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.0645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.533 g/mol | logS: -3.70033 | SlogP: 2.3443 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512429 | Sterimol/B1: 3.37553 | Sterimol/B2: 4.01012 | Sterimol/B3: 4.43097 | |||
| Sterimol/B4: 9.25516 | Sterimol/L: 20.5101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.015 | Positive charged surface: 506.99 | Negative charged surface: 219.025 | Volume: 407.125 | |||
| Hydrophobic surface: 459.325 | Hydrophilic surface: 266.69 | |||||
| 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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