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PUBCHEM-ZINC03734370

 MMsINC code: MMs03062870
Type: Neutral
Formula: C12H14F3N
SMILES:   FC(F)(F)c1ccccc1C1NCCC1C
InChI:   InChI=1/C12H14F3N/c1-8-6-7-16-11(8)9-4-2-3-5-10(9)12(13,14)15/h2-5,8,11,16H,6-7H2,1H3/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.245 g/mol  logS: -2.93608  SlogP: 3.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181866  Sterimol/B1: 2.34727  Sterimol/B2: 2.80666  Sterimol/B3: 4.6251
  Sterimol/B4: 6.01391  Sterimol/L: 10.9242 
 
 Surface and Volume Properties
  Accessible surface: 397.535  Positive charged surface: 223.931  Negative charged surface: 173.604  Volume: 205.25
  Hydrophobic surface: 275.295  Hydrophilic surface: 122.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062871
PUBCHEM-ZINC03734370