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ACROSORGANICS-ZINC02539339

 MMsINC code: MMs00014060
Type: Neutral
Formula: C8H9F3N+
SMILES:   FC(F)(F)c1ccccc1C[NH3+]
InChI:   InChI=1/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(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)=21.4916 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: 0.114354  Sterimol/B1: 2.71607  Sterimol/B2: 2.79431  Sterimol/B3: 2.99186
  Sterimol/B4: 5.95521  Sterimol/L: 9.83694 
 
 Surface and Volume Properties
  Accessible surface: 330.935  Positive charged surface: 175.258  Negative charged surface: 155.677  Volume: 149.875
  Hydrophobic surface: 181.101  Hydrophilic surface: 149.834
 
 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


MMs00014061
ACROSORGANICS-ZINC02539339