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AURORAFEINCHEMIE-ZINC00133694

 MMsINC code: MMs00445908
Type: Neutral
Formula: C10H9NO2
SMILES:   O1CC(Nc2ccccc2)=CC1=O
InChI:   InChI=1/C10H9NO2/c12-10-6-9(7-13-10)11-8-4-2-1-3-5-8/h1-6,11H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.30972  SlogP: 1.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526153  Sterimol/B1: 2.70579  Sterimol/B2: 2.7954  Sterimol/B3: 3.52888
  Sterimol/B4: 4.40437  Sterimol/L: 11.3591 
 
 Surface and Volume Properties
  Accessible surface: 365.925  Positive charged surface: 208.163  Negative charged surface: 157.762  Volume: 166.875
  Hydrophobic surface: 250.969  Hydrophilic surface: 114.956
 
 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.