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PUBCHEM-ZINC05357180

 MMsINC code: MMs03247386
Type: Ionized
Formula: C11H15F3N+
SMILES:   FC(F)(F)c1ccc(cc1)CC([NH3+])(C)C
InChI:   InChI=1/C11H14F3N/c1-10(2,15)7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,7,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.242 g/mol  logS: -2.79785  SlogP: 2.57987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112145  Sterimol/B1: 2.22015  Sterimol/B2: 2.393  Sterimol/B3: 4.16604
  Sterimol/B4: 4.91402  Sterimol/L: 12.4117 
 
 Surface and Volume Properties
  Accessible surface: 411.547  Positive charged surface: 226.79  Negative charged surface: 184.757  Volume: 204.75
  Hydrophobic surface: 224.759  Hydrophilic surface: 186.788
 
 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:


MMs03247385
PUBCHEM-ZINC05357180