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PUBCHEM-ZINC05161893

 MMsINC code: MMs03217365
Type: Neutral
Formula: C8H10ClNO
SMILES:   ClCCOc1ccc(N)cc1
InChI:   InChI=1/C8H10ClNO/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.627 g/mol  logS: -1.92142  SlogP: 1.8864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275009  Sterimol/B1: 2.40887  Sterimol/B2: 2.77091  Sterimol/B3: 3.49079
  Sterimol/B4: 4.86473  Sterimol/L: 12.1079 
 
 Surface and Volume Properties
  Accessible surface: 369.803  Positive charged surface: 217.53  Negative charged surface: 152.273  Volume: 160.25
  Hydrophobic surface: 233.987  Hydrophilic surface: 135.816
 
 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: no related molecules available.