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OAKWOOD-ZINC04242628

 MMsINC code: MMs02548660
Type: Tautomer
Formula: C8H10ClN
SMILES:   Clc1cc(C)c(cc1)CN
InChI:   InChI=1/C8H10ClN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,5,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.628 g/mol  logS: -2.25801  SlogP: 2.37352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914275  Sterimol/B1: 2.37579  Sterimol/B2: 2.39022  Sterimol/B3: 3.09456
  Sterimol/B4: 5.94833  Sterimol/L: 10.8287 
 
 Surface and Volume Properties
  Accessible surface: 338.932  Positive charged surface: 178.89  Negative charged surface: 160.042  Volume: 153.25
  Hydrophobic surface: 271.556  Hydrophilic surface: 67.376
 
 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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Parent related molecule:


MMs02548659
OAKWOOD-ZINC04242628