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PUBCHEM-ZINC05112986

 MMsINC code: MMs03201398
Type: Neutral
Formula: C4H8F3N
SMILES:   FC(F)(F)CCCN
InChI:   InChI=1/C4H8F3N/c5-4(6,7)2-1-3-8/h1-3,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.51985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.109 g/mol  logS: -0.76843  SlogP: 1.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12056  Sterimol/B1: 2.40209  Sterimol/B2: 2.65812  Sterimol/B3: 2.71014
  Sterimol/B4: 3.19788  Sterimol/L: 9.70633 
 
 Surface and Volume Properties
  Accessible surface: 283.177  Positive charged surface: 158.972  Negative charged surface: 124.205  Volume: 105.75
  Hydrophobic surface: 109.432  Hydrophilic surface: 173.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03201399
PUBCHEM-ZINC05112986