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APOLLO-ZINC02560182

 MMsINC code: MMs00053798
Type: Neutral
Formula: C8H8F4N+
SMILES:   Fc1cc(C[NH3+])c(cc1)C(F)(F)F
InChI:   InChI=1/C8H7F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H,4,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.151 g/mol  logS: -2.37694  SlogP: 2.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112351  Sterimol/B1: 2.56426  Sterimol/B2: 3.14022  Sterimol/B3: 4.16936
  Sterimol/B4: 4.56206  Sterimol/L: 9.8145 
 
 Surface and Volume Properties
  Accessible surface: 338.216  Positive charged surface: 167.397  Negative charged surface: 170.819  Volume: 153.25
  Hydrophobic surface: 187.281  Hydrophilic surface: 150.935
 
 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


MMs00053799
APOLLO-ZINC02560182