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| SMILES: | O=C(N\C(=C/c1ccccc1)\C(=O)NCCCCCC(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26)/p-1/b19-16- |
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Potential Energy Epot(MMFF94)=58.171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.436 g/mol | logS: -4.78637 | SlogP: 1.884 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638188 | Sterimol/B1: 2.1708 | Sterimol/B2: 3.48407 | Sterimol/B3: 4.60078 | |||
| Sterimol/B4: 9.73857 | Sterimol/L: 18.8069 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.44 | Positive charged surface: 413.545 | Negative charged surface: 280.895 | Volume: 374.125 | |||
| Hydrophobic surface: 538.135 | Hydrophilic surface: 156.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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