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| SMILES: | Fc1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NC(C(=O)[O-])C)C)cc1 |
| InChI: | InChI=1/C17H20FN3O5/c1-9(15(23)20-10(2)17(25)26)19-16(24)11-7-14(22)21(8-11)13-5-3-12(18)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/p-1/t9-,10-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.5642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.353 g/mol | logS: -2.81905 | SlogP: -1.0621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789097 | Sterimol/B1: 2.05379 | Sterimol/B2: 3.6114 | Sterimol/B3: 5.12179 | |||
| Sterimol/B4: 6.70494 | Sterimol/L: 19.145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.419 | Positive charged surface: 336.979 | Negative charged surface: 273.44 | Volume: 322.75 | |||
| Hydrophobic surface: 392.209 | Hydrophilic surface: 218.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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