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PUBCHEM-ZINC05113938

 MMsINC code: MMs03202026
Type: Ionized
Formula: C5H14F2N2+2
SMILES:   FC(F)C([NH3+])CCC[NH3+]
InChI:   InChI=1/C5H12F2N2/c6-5(7)4(9)2-1-3-8/h4-5H,1-3,8-9H2/p+2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.177 g/mol  logS: 0.14387  SlogP: -0.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976951  Sterimol/B1: 2.75616  Sterimol/B2: 3.06575  Sterimol/B3: 3.18822
  Sterimol/B4: 3.55223  Sterimol/L: 10.9993 
 
 Surface and Volume Properties
  Accessible surface: 331.691  Positive charged surface: 266.539  Negative charged surface: 65.1519  Volume: 136
  Hydrophobic surface: 125.064  Hydrophilic surface: 206.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03202025
PUBCHEM-ZINC05113938