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| SMILES: | O\1C2C(C/C/1=C\CCCC(=O)[O-])C(\C=C\C(OC)CCCCC)C(O)C2 |
| InChI: | InChI=1/C21H34O5/c1-3-4-5-8-15(25-2)11-12-17-18-13-16(9-6-7-10-21(23)24)26-20(18)14-19(17)22/h9,11-12,15,17-20,22H,3-8,10,13-14H2,1-2H3,(H,23,24)/p-1/b12-11+,16-9-/t15-,17+,18+,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.8484 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.49 g/mol | logS: -3.13941 | SlogP: 2.7279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0383106 | Sterimol/B1: 3.42955 | Sterimol/B2: 4.39186 | Sterimol/B3: 4.73103 | |||
| Sterimol/B4: 5.6327 | Sterimol/L: 23.2781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.068 | Positive charged surface: 545.339 | Negative charged surface: 180.729 | Volume: 380.375 | |||
| Hydrophobic surface: 532.535 | Hydrophilic surface: 193.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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