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| SMILES: | OC1CC(O)C(C\C=C/CCCC(=O)[O-])C1C#CC(O)CCC1CCCCC1 |
| InChI: | InChI=1/C23H36O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,6,17-22,24-26H,2-5,7-13,16H2,(H,27,28)/p-1/b6-1-/t18-,19+,20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.74 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.528 g/mol | logS: -5.16283 | SlogP: 1.93561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143968 | Sterimol/B1: 3.22317 | Sterimol/B2: 5.84116 | Sterimol/B3: 6.34781 | |||
| Sterimol/B4: 7.40036 | Sterimol/L: 16.0716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.758 | Positive charged surface: 505.577 | Negative charged surface: 222.181 | Volume: 406.25 | |||
| Hydrophobic surface: 489.473 | Hydrophilic surface: 238.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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