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PUBCHEM-ZINC05113905

 MMsINC code: MMs03201994
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4005 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: 0.0955716  Sterimol/B1: 2.7183  Sterimol/B2: 3.06966  Sterimol/B3: 3.21194
  Sterimol/B4: 3.70269  Sterimol/L: 11.0146 
 
 Surface and Volume Properties
  Accessible surface: 332.395  Positive charged surface: 263.438  Negative charged surface: 68.9571  Volume: 136
  Hydrophobic surface: 121.289  Hydrophilic surface: 211.106
 
 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:


MMs03201993
PUBCHEM-ZINC05113905