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ASINEX-ZINC04344259

 MMsINC code: MMs00326411
Type: Neutral
Formula: C9H12ClN
SMILES:   Clc1ccccc1CCCN
InChI:   InChI=1/C9H12ClN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6H,3,5,7,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.655 g/mol  logS: -2.04733  SlogP: 2.23127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835709  Sterimol/B1: 2.56475  Sterimol/B2: 2.67959  Sterimol/B3: 3.42279
  Sterimol/B4: 5.75072  Sterimol/L: 12.1258 
 
 Surface and Volume Properties
  Accessible surface: 374.42  Positive charged surface: 221.34  Negative charged surface: 153.08  Volume: 172.625
  Hydrophobic surface: 306.376  Hydrophilic surface: 68.044
 
 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


MMs00326412
ASINEX-ZINC04344259