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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)(CCCCC)C |
| InChI: | InChI=1/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5+,14-12+/t16-,17-,19-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.8321 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -3.51819 | SlogP: 2.3065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642001 | Sterimol/B1: 3.00986 | Sterimol/B2: 3.06761 | Sterimol/B3: 4.75357 | |||
| Sterimol/B4: 11.387 | Sterimol/L: 16.8691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.495 | Positive charged surface: 495.567 | Negative charged surface: 227.927 | Volume: 383.75 | |||
| Hydrophobic surface: 466.307 | Hydrophilic surface: 257.188 | |||||
| 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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