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ACROSORGANICS-ZINC00967454

 MMsINC code: MMs00008350
Type: Neutral
Formula: C8H9N
SMILES:   N1CCc2c1cccc2
InChI:   InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.167 g/mol  logS: -1.36521  SlogP: 1.65457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439406  Sterimol/B1: 2.37961  Sterimol/B2: 2.3816  Sterimol/B3: 3.20149
  Sterimol/B4: 4.68887  Sterimol/L: 9.24191 
 
 Surface and Volume Properties
  Accessible surface: 307.337  Positive charged surface: 212.713  Negative charged surface: 94.6241  Volume: 129.125
  Hydrophobic surface: 264.056  Hydrophilic surface: 43.281
 
 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.