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ASINEX-ZINC00170050

 MMsINC code: MMs00083741
Type: Neutral
Formula: C8H10ClNO
SMILES:   Clc1cc(ccc1OC)CN
InChI:   InChI=1/C8H10ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.627 g/mol  logS: -1.83447  SlogP: 2.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529824  Sterimol/B1: 2.66524  Sterimol/B2: 2.77052  Sterimol/B3: 3.04098
  Sterimol/B4: 5.67646  Sterimol/L: 11.8106 
 
 Surface and Volume Properties
  Accessible surface: 365.082  Positive charged surface: 232.67  Negative charged surface: 132.412  Volume: 161.625
  Hydrophobic surface: 286.378  Hydrophilic surface: 78.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00083742
ASINEX-ZINC00170050