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ACROSORGANICS-ZINC04262263

 MMsINC code: MMs00017364
Type: Neutral
Formula: C8H8F3NO
SMILES:   FC(F)(F)Oc1ccc(cc1)CN
InChI:   InChI=1/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.152 g/mol  logS: -2.23913  SlogP: 2.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590671  Sterimol/B1: 2.52423  Sterimol/B2: 2.72749  Sterimol/B3: 2.9745
  Sterimol/B4: 4.83783  Sterimol/L: 12.1067 
 
 Surface and Volume Properties
  Accessible surface: 356.329  Positive charged surface: 174.527  Negative charged surface: 181.802  Volume: 153.75
  Hydrophobic surface: 164.692  Hydrophilic surface: 191.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00017365
ACROSORGANICS-ZINC04262263