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ENAMINE-ZINC03888462

 MMsINC code: MMs01529503
Type: Tautomer
Formula: C11H9F3O2
SMILES:   FC(F)(F)/C(/O)=C/C(=O)c1ccccc1C
InChI:   InChI=1/C11H9F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-6,16H,1H3/b10-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.185 g/mol  logS: -3.4266  SlogP: 3.60182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210367  Sterimol/B1: 1.969  Sterimol/B2: 2.61378  Sterimol/B3: 2.65621
  Sterimol/B4: 6.81869  Sterimol/L: 12.2197 
 
 Surface and Volume Properties
  Accessible surface: 401.054  Positive charged surface: 164.996  Negative charged surface: 236.058  Volume: 191.5
  Hydrophobic surface: 239.111  Hydrophilic surface: 161.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Parent related molecule:


MMs01529500
ENAMINE-ZINC03888462