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ENAMINE-ZINC03423946

 MMsINC code: MMs01433458
Type: Neutral
Formula: C8H10F2N+
SMILES:   Fc1cc(F)ccc1C([NH3+])C
InChI:   InChI=1/C8H9F2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.171 g/mol  logS: -1.94258  SlogP: 1.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736592  Sterimol/B1: 2.54135  Sterimol/B2: 2.69158  Sterimol/B3: 3.0185
  Sterimol/B4: 4.97726  Sterimol/L: 10.4878 
 
 Surface and Volume Properties
  Accessible surface: 331.868  Positive charged surface: 201.273  Negative charged surface: 130.595  Volume: 147.125
  Hydrophobic surface: 255.627  Hydrophilic surface: 76.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01433459
ENAMINE-ZINC03423946