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ALFAAESAR-ZINC00157045

 MMsINC code: MMs00020267
Type: Neutral
Formula: C9H9NO
SMILES:   O=CN1CCc2c1cccc2
InChI:   InChI=1/C9H9NO/c11-7-10-6-5-8-3-1-2-4-9(8)10/h1-4,7H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.56113  SlogP: 1.20547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385946  Sterimol/B1: 2.37957  Sterimol/B2: 2.38153  Sterimol/B3: 3.64825
  Sterimol/B4: 4.74201  Sterimol/L: 9.86637 
 
 Surface and Volume Properties
  Accessible surface: 330.536  Positive charged surface: 217.414  Negative charged surface: 113.122  Volume: 149.875
  Hydrophobic surface: 275.181  Hydrophilic surface: 55.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.