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ASINEX-ZINC00286140

 MMsINC code: MMs00108981
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C12H11NO2/c1-7-3-4-11-9(5-7)10(12(14)15)6-8(2)13-11/h3-6H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.73013  SlogP: 2.54984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166406  Sterimol/B1: 2.11378  Sterimol/B2: 2.51252  Sterimol/B3: 4.8469
  Sterimol/B4: 5.48582  Sterimol/L: 11.9886 
 
 Surface and Volume Properties
  Accessible surface: 406.618  Positive charged surface: 239.575  Negative charged surface: 161.733  Volume: 195.25
  Hydrophobic surface: 301.49  Hydrophilic surface: 105.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00108982
ASINEX-ZINC00286140