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PUBCHEM-ZINC03733491

 MMsINC code: MMs03062291
Type: Neutral
Formula: C13H16F3N
SMILES:   FC(F)(F)c1ccccc1C1NCCC1CC
InChI:   InChI=1/C13H16F3N/c1-2-9-7-8-17-12(9)10-5-3-4-6-11(10)13(14,15)16/h3-6,9,12,17H,2,7-8H2,1H3/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.272 g/mol  logS: -3.4513  SlogP: 4.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38602  Sterimol/B1: 2.29225  Sterimol/B2: 2.37141  Sterimol/B3: 5.98647
  Sterimol/B4: 6.07071  Sterimol/L: 10.7612 
 
 Surface and Volume Properties
  Accessible surface: 415.6  Positive charged surface: 240.334  Negative charged surface: 175.266  Volume: 221.375
  Hydrophobic surface: 295.036  Hydrophilic surface: 120.564
 
 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


MMs03062292
PUBCHEM-ZINC03733491