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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)C(CCC(O)C)(C)C |
| InChI: | InChI=1/C22H36O6/c1-15(23)12-13-22(2,3)20(26)11-10-17-16(18(24)14-19(17)25)8-6-4-5-7-9-21(27)28/h4,6,10-11,15-17,19-20,23,25-26H,5,7-9,12-14H2,1-3H3,(H,27,28)/p-1/b6-4+,11-10+/t15-,16+,17+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.7448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.516 g/mol | logS: -2.24986 | SlogP: 1.5233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.049116 | Sterimol/B1: 3.83703 | Sterimol/B2: 3.89423 | Sterimol/B3: 3.96872 | |||
| Sterimol/B4: 8.76447 | Sterimol/L: 21.2304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.216 | Positive charged surface: 486.315 | Negative charged surface: 253.9 | Volume: 409.5 | |||
| Hydrophobic surface: 433.988 | Hydrophilic surface: 306.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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