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ENAMINE-ZINC02566538

 MMsINC code: MMs01251932
Type: Tautomer
Formula: C11H9F3O2
SMILES:   FC(F)(F)/C(/O)=C/C(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H9F3O2/c1-7-2-4-8(5-3-7)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)=73.9072 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: 0.0150408  Sterimol/B1: 2.6371  Sterimol/B2: 2.64024  Sterimol/B3: 3.15458
  Sterimol/B4: 4.56151  Sterimol/L: 13.2697 
 
 Surface and Volume Properties
  Accessible surface: 413.037  Positive charged surface: 165.133  Negative charged surface: 247.904  Volume: 192.25
  Hydrophobic surface: 240.864  Hydrophilic surface: 172.173
 
 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:


MMs01251930
ENAMINE-ZINC02566538