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| SMILES: | OC1CC(=O)C(CCCCCCC(=O)[O-])C1\C=C\C(O)CCCCCC |
| InChI: | InChI=1/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h13-14,16-18,20,22,24H,2-12,15H2,1H3,(H,25,26)/p-1/b14-13+/t16-,17+,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.506 g/mol | logS: -4.24362 | SlogP: 2.5305 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0254474 | Sterimol/B1: 3.08906 | Sterimol/B2: 3.52577 | Sterimol/B3: 4.14969 | |||
| Sterimol/B4: 9.29958 | Sterimol/L: 23.363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.299 | Positive charged surface: 536.423 | Negative charged surface: 201.876 | Volume: 388.125 | |||
| Hydrophobic surface: 504.672 | Hydrophilic surface: 233.627 | |||||
| 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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