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PUBCHEM-ZINC05995937

 MMsINC code: MMs03479927
Type: Neutral
Formula: C13H17ClFN
SMILES:   Clc1cccc(F)c1CNC1CCCCC1
InChI:   InChI=1/C13H17ClFN/c14-12-7-4-8-13(15)11(12)9-16-10-5-2-1-3-6-10/h4,7-8,10,16H,1-3,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.737 g/mol  logS: -3.62579  SlogP: 4.1678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067122  Sterimol/B1: 2.80197  Sterimol/B2: 3.60912  Sterimol/B3: 3.80816
  Sterimol/B4: 4.66529  Sterimol/L: 14.2212 
 
 Surface and Volume Properties
  Accessible surface: 449.844  Positive charged surface: 272.135  Negative charged surface: 177.709  Volume: 232.125
  Hydrophobic surface: 432.833  Hydrophilic surface: 17.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03479928
PUBCHEM-ZINC05995937