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| SMILES: | Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C22H23FN2O4/c23-18-12-10-16(11-13-18)15-19(25-21(28)17-7-3-1-4-8-17)22(29)24-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,29)(H,25,28)(H,26,27)/p-1/b19-15+ |
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Potential Energy Epot(MMFF94)=63.8948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.426 g/mol | logS: -5.08135 | SlogP: 2.0231 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0579069 | Sterimol/B1: 3.373 | Sterimol/B2: 3.56806 | Sterimol/B3: 4.27941 | |||
| Sterimol/B4: 9.53399 | Sterimol/L: 19.6977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.657 | Positive charged surface: 399.186 | Negative charged surface: 302.471 | Volume: 378.25 | |||
| Hydrophobic surface: 537.878 | Hydrophilic surface: 163.779 | |||||
| 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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