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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)C(CCCC)(C)C |
| InChI: | InChI=1/C22H36O5/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/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/p-1/b8-6+,13-12+/t16-,17-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=42.1191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.517 g/mol | logS: -3.59452 | SlogP: 2.5525 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540015 | Sterimol/B1: 2.72081 | Sterimol/B2: 3.51184 | Sterimol/B3: 3.90449 | |||
| Sterimol/B4: 9.51091 | Sterimol/L: 20.7043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.091 | Positive charged surface: 487.811 | Negative charged surface: 230.28 | Volume: 403 | |||
| Hydrophobic surface: 452.823 | Hydrophilic surface: 265.268 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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