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OAKWOOD-ZINC04716475

 MMsINC code: MMs02553374
Type: Ionized
Formula: C8H18F3N2+
SMILES:   FC(F)(F)CNCC[NH2+]CCCC
InChI:   InChI=1/C8H17F3N2/c1-2-3-4-12-5-6-13-7-8(9,10)11/h12-13H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.24 g/mol  logS: -1.22722  SlogP: 0.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335506  Sterimol/B1: 2.27451  Sterimol/B2: 2.48375  Sterimol/B3: 2.75307
  Sterimol/B4: 3.21134  Sterimol/L: 16.1392 
 
 Surface and Volume Properties
  Accessible surface: 438.416  Positive charged surface: 302.943  Negative charged surface: 135.473  Volume: 191.75
  Hydrophobic surface: 258.142  Hydrophilic surface: 180.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02553372
OAKWOOD-ZINC04716475