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KEYORGANICS-ZINC04051098

 MMsINC code: MMs02119214
Type: Neutral
Formula: C8H9NO
SMILES:   O1CCNc2c1cccc2
InChI:   InChI=1/C8H9NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.38056  SlogP: 1.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496378  Sterimol/B1: 2.84166  Sterimol/B2: 2.94567  Sterimol/B3: 3.2086
  Sterimol/B4: 4.68174  Sterimol/L: 9.7067 
 
 Surface and Volume Properties
  Accessible surface: 317.502  Positive charged surface: 225.709  Negative charged surface: 91.7931  Volume: 137.25
  Hydrophobic surface: 268.882  Hydrophilic surface: 48.62
 
 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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Ions/Tautomers related molecules: no related molecules available.