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| SMILES: | Fc1ccc(cc1)C(NC(=O)C(NC(=O)c1ccccc1)C(CC)C)CC(=O)[O-] |
| InChI: | InChI=1/C22H25FN2O4/c1-3-14(2)20(25-21(28)16-7-5-4-6-8-16)22(29)24-18(13-19(26)27)15-9-11-17(23)12-10-15/h4-12,14,18,20H,3,13H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/p-1/t14-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.442 g/mol | logS: -5.15064 | SlogP: 2.0632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155782 | Sterimol/B1: 2.27281 | Sterimol/B2: 2.82983 | Sterimol/B3: 5.25458 | |||
| Sterimol/B4: 11.3701 | Sterimol/L: 15.7881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.913 | Positive charged surface: 366.77 | Negative charged surface: 299.142 | Volume: 382.875 | |||
| Hydrophobic surface: 517.062 | Hydrophilic surface: 148.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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