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ACROSORGANICS-ZINC02169759

 MMsINC code: MMs00013135
Type: Neutral
Formula: C8H8F4N+
SMILES:   Fc1cc(cc(c1)C(F)(F)F)C[NH3+]
InChI:   InChI=1/C8H7F4N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.73 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: 0.0885593  Sterimol/B1: 2.41593  Sterimol/B2: 2.86599  Sterimol/B3: 3.18742
  Sterimol/B4: 5.53305  Sterimol/L: 10.4211 
 
 Surface and Volume Properties
  Accessible surface: 355.623  Positive charged surface: 173.698  Negative charged surface: 181.924  Volume: 152.875
  Hydrophobic surface: 176.045  Hydrophilic surface: 179.578
 
 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


MMs00013136
ACROSORGANICS-ZINC02169759