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CHEMBRIDGE-ZINC01167995

 MMsINC code: MMs00678528
Type: Tautomer
Formula: C20H16F3NO4
SMILES:   FC(F)(F)c1cc(N2C(\C(=C(/O)\C)\C(=O)C2=O)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C20H16F3NO4/c1-11(25)16-17(12-6-8-15(28-2)9-7-12)24(19(27)18(16)26)14-5-3-4-13(10-14)20(21,22)23/h3-10,17,25H,1-2H3/b16-11-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.345 g/mol  logS: -5.03285  SlogP: 4.61  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13842  Sterimol/B1: 2.28485  Sterimol/B2: 3.60877  Sterimol/B3: 5.51395
  Sterimol/B4: 8.34478  Sterimol/L: 14.1105 
 
 Surface and Volume Properties
  Accessible surface: 582.451  Positive charged surface: 281.626  Negative charged surface: 300.826  Volume: 329.625
  Hydrophobic surface: 357.78  Hydrophilic surface: 224.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00678526
CHEMBRIDGE-ZINC01167995