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PUBCHEM-ZINC06855935

 MMsINC code: MMs03875916
Type: Neutral
Formula: C10H12ClN
SMILES:   Clc1ccccc1CNCC=C
InChI:   InChI=1/C10H12ClN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h2-6,12H,1,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.666 g/mol  logS: -2.3559  SlogP: 2.882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766937  Sterimol/B1: 2.77626  Sterimol/B2: 3.77444  Sterimol/B3: 3.78357
  Sterimol/B4: 4.33902  Sterimol/L: 12.9149 
 
 Surface and Volume Properties
  Accessible surface: 399.09  Positive charged surface: 215.277  Negative charged surface: 183.813  Volume: 184
  Hydrophobic surface: 323.768  Hydrophilic surface: 75.322
 
 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


MMs03875917
PUBCHEM-ZINC06855935