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ALFAAESAR-ZINC05218660

 MMsINC code: MMs00025281
Type: Neutral
Formula: C8H11ClN+
SMILES:   Clc1cccc(C)c1C[NH3+]
InChI:   InChI=1/C8H10ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,5,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.636 g/mol  logS: -2.23362  SlogP: 1.65672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107655  Sterimol/B1: 2.21006  Sterimol/B2: 2.78988  Sterimol/B3: 2.8356
  Sterimol/B4: 7.29773  Sterimol/L: 9.91201 
 
 Surface and Volume Properties
  Accessible surface: 340.49  Positive charged surface: 204.534  Negative charged surface: 135.956  Volume: 156.125
  Hydrophobic surface: 270.176  Hydrophilic surface: 70.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00025282
ALFAAESAR-ZINC05218660