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ASINEX-ZINC04169257

 MMsINC code: MMs00314084
Type: Neutral
Formula: C10H14ClN
SMILES:   Clc1ccc(cc1)CCC(N)C
InChI:   InChI=1/C10H14ClN/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8H,2-3,12H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.682 g/mol  logS: -2.37454  SlogP: 2.61977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971854  Sterimol/B1: 2.39008  Sterimol/B2: 2.84917  Sterimol/B3: 4.15998
  Sterimol/B4: 4.30239  Sterimol/L: 13.5837 
 
 Surface and Volume Properties
  Accessible surface: 405.156  Positive charged surface: 230.462  Negative charged surface: 174.694  Volume: 187.625
  Hydrophobic surface: 331.095  Hydrophilic surface: 74.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00314085
ASINEX-ZINC04169257