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ALFAAESAR-ZINC02583432

 MMsINC code: MMs00024136
Type: Neutral
Formula: C8H10ClN
SMILES:   Clc1ccc(C)c(N)c1C
InChI:   InChI=1/C8H10ClN/c1-5-3-4-7(9)6(2)8(5)10/h3-4H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -2.16099  SlogP: 2.53904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394217  Sterimol/B1: 2.51201  Sterimol/B2: 2.51256  Sterimol/B3: 3.47201
  Sterimol/B4: 5.18813  Sterimol/L: 9.66225 
 
 Surface and Volume Properties
  Accessible surface: 331.473  Positive charged surface: 175.407  Negative charged surface: 156.067  Volume: 152
  Hydrophobic surface: 289.781  Hydrophilic surface: 41.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.