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MAYBRIDGE-ZINC04382924

 MMsINC code: MMs02173264
Type: Neutral
Formula: C8H6F3NO2
SMILES:   FC(F)(F)c1cc(ncc1C(O)=O)C
InChI:   InChI=1/C8H6F3NO2/c1-4-2-6(8(9,10)11)5(3-12-4)7(13)14/h2-3H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.135 g/mol  logS: -1.46608  SlogP: 2.41852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383383  Sterimol/B1: 2.63688  Sterimol/B2: 2.63943  Sterimol/B3: 3.74867
  Sterimol/B4: 4.97992  Sterimol/L: 10.539 
 
 Surface and Volume Properties
  Accessible surface: 348.362  Positive charged surface: 175.625  Negative charged surface: 172.736  Volume: 155.25
  Hydrophobic surface: 166.09  Hydrophilic surface: 182.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02173265
MAYBRIDGE-ZINC04382924