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ACROSORGANICS-ZINC01841067

 MMsINC code: MMs00011970
Type: Neutral
Formula: C8H9F3N+
SMILES:   FC(F)(F)c1cc(ccc1)C[NH3+]
InChI:   InChI=1/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.161 g/mol  logS: -2.08196  SlogP: 2.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889831  Sterimol/B1: 2.53142  Sterimol/B2: 2.5526  Sterimol/B3: 2.75448
  Sterimol/B4: 5.91949  Sterimol/L: 10.4051 
 
 Surface and Volume Properties
  Accessible surface: 349.095  Positive charged surface: 184.092  Negative charged surface: 165.003  Volume: 150.5
  Hydrophobic surface: 166.068  Hydrophilic surface: 183.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00011971
ACROSORGANICS-ZINC01841067