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| SMILES: | OC(\C=C\C1C2N=NC(C2)C1C\C=C\CCCC(=O)[O-])CCCCC |
| InChI: | InChI=1/C20H32N2O3/c1-2-3-6-9-15(23)12-13-17-16(18-14-19(17)22-21-18)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t15-,16+,17+,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.4174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.479 g/mol | logS: -3.89013 | SlogP: 3.1894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403586 | Sterimol/B1: 3.34249 | Sterimol/B2: 4.24831 | Sterimol/B3: 4.71482 | |||
| Sterimol/B4: 7.55345 | Sterimol/L: 22.0564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.971 | Positive charged surface: 479.853 | Negative charged surface: 227.118 | Volume: 367.375 | |||
| Hydrophobic surface: 480.291 | Hydrophilic surface: 226.68 | |||||
| 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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