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| SMILES: | OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(=O)NCCO |
| InChI: | InChI=1/C22H37NO5/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/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4+,13-12+/t17-,18+,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.54 g/mol | logS: -3.22457 | SlogP: 2.275 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0383078 | Sterimol/B1: 2.79547 | Sterimol/B2: 3.56298 | Sterimol/B3: 4.24006 | |||
| Sterimol/B4: 10.2923 | Sterimol/L: 23.2959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.295 | Positive charged surface: 604.619 | Negative charged surface: 192.676 | Volume: 415.875 | |||
| Hydrophobic surface: 537.259 | Hydrophilic surface: 260.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.