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ACROSORGANICS-ZINC00157622

 MMsINC code: MMs00005757
Type: Neutral
Formula: C6H5ClFN
SMILES:   Clc1cc(N)ccc1F
InChI:   InChI=1/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.564 g/mol  logS: -2.13503  SlogP: 2.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94404e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 2.60236
  Sterimol/B4: 5.7071  Sterimol/L: 8.93249 
 
 Surface and Volume Properties
  Accessible surface: 293.816  Positive charged surface: 131.909  Negative charged surface: 161.907  Volume: 122.125
  Hydrophobic surface: 231.526  Hydrophilic surface: 62.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.