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| SMILES: | O\1C2C(C/C/1=C/CCCCC(=O)[O-])C(\C=C/C(O)CCCCC)C(O)C2 |
| InChI: | InChI=1/C21H34O5/c1-2-3-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-4-7-10-21(24)25/h9,11-12,15,17-20,22-23H,2-8,10,13-14H2,1H3,(H,24,25)/p-1/b12-11-,16-9+/t15-,17-,18+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -3.30945 | SlogP: 2.4639 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0932353 | Sterimol/B1: 2.67223 | Sterimol/B2: 2.80583 | Sterimol/B3: 4.62609 | |||
| Sterimol/B4: 9.64577 | Sterimol/L: 16.2789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.149 | Positive charged surface: 470.958 | Negative charged surface: 205.191 | Volume: 378.625 | |||
| Hydrophobic surface: 440.007 | Hydrophilic surface: 236.142 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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