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| SMILES: | OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)NCCO |
| InChI: | InChI=1/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4+,13-12+/t17-,18+,19+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.88 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.556 g/mol | logS: -3.01053 | SlogP: 2.0668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0353029 | Sterimol/B1: 2.52897 | Sterimol/B2: 3.53257 | Sterimol/B3: 3.83953 | |||
| Sterimol/B4: 10.3472 | Sterimol/L: 23.3063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.502 | Positive charged surface: 640.62 | Negative charged surface: 164.882 | Volume: 419.875 | |||
| Hydrophobic surface: 540.35 | Hydrophilic surface: 265.152 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.