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ASINEX-ZINC00778033

 MMsINC code: MMs00157811
Type: Neutral
Formula: C13H13NO2
SMILES:   o1nc(cc1\C=C\c1ccc(OC)cc1)C
InChI:   InChI=1/C13H13NO2/c1-10-9-13(16-14-10)8-5-11-3-6-12(15-2)7-4-11/h3-9H,1-2H3/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.7952  SlogP: 3.16202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646532  Sterimol/B1: 2.37658  Sterimol/B2: 2.51207  Sterimol/B3: 2.74738
  Sterimol/B4: 4.96461  Sterimol/L: 16.5834 
 
 Surface and Volume Properties
  Accessible surface: 464.071  Positive charged surface: 275.549  Negative charged surface: 188.522  Volume: 216.5
  Hydrophobic surface: 427.411  Hydrophilic surface: 36.66
 
 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.