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OAKWOOD-ZINC04716475

 MMsINC code: MMs02553373
Type: Tautomer
Formula: C8H19F3N2+2
SMILES:   FC(F)(F)C[NH2+]CC[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+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.248 g/mol  logS: -1.20283  SlogP: -0.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338816  Sterimol/B1: 2.39877  Sterimol/B2: 2.58683  Sterimol/B3: 2.58833
  Sterimol/B4: 3.00575  Sterimol/L: 16.2765 
 
 Surface and Volume Properties
  Accessible surface: 446.241  Positive charged surface: 316.14  Negative charged surface: 130.101  Volume: 194.25
  Hydrophobic surface: 253.284  Hydrophilic surface: 192.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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