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PUBCHEM-ZINC05764211

 MMsINC code: MMs03377699
Type: Ionized
Formula: C14H13F3N+
SMILES:   FC(F)(F)c1ccccc1-c1ccccc1C[NH3+]
InChI:   InChI=1/C14H12F3N/c15-14(16,17)13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-18/h1-8H,9,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.259 g/mol  logS: -4.50834  SlogP: 3.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308749  Sterimol/B1: 3.30343  Sterimol/B2: 3.9133  Sterimol/B3: 4.20785
  Sterimol/B4: 6.03121  Sterimol/L: 12.1375 
 
 Surface and Volume Properties
  Accessible surface: 427.746  Positive charged surface: 242.335  Negative charged surface: 184.845  Volume: 227.875
  Hydrophobic surface: 300.482  Hydrophilic surface: 127.264
 
 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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Parent related molecule:


MMs03377698
PUBCHEM-ZINC05764211