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CHEMBRIDGE-ZINC00270875

 MMsINC code: MMs00599254
Type: Neutral
Formula: C12H11NO2
SMILES:   o1cccc1\C=N\c1ccc(OC)cc1
InChI:   InChI=1/C12H11NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-9H,1H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.11157  SlogP: 3.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192251  Sterimol/B1: 2.57189  Sterimol/B2: 2.61322  Sterimol/B3: 2.6478
  Sterimol/B4: 5.03222  Sterimol/L: 15.4109 
 
 Surface and Volume Properties
  Accessible surface: 433.467  Positive charged surface: 264.407  Negative charged surface: 169.061  Volume: 200.625
  Hydrophobic surface: 390.847  Hydrophilic surface: 42.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.