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AURORAFEINCHEMIE-ZINC06666884

 MMsINC code: MMs00479298
Type: Neutral
Formula: C14H11NO4
SMILES:   O1C2=C(C(O)=C(C)C1=O)C(=O)N(c1c2cccc1)C
InChI:   InChI=1/C14H11NO4/c1-7-11(16)10-12(19-14(7)18)8-5-3-4-6-9(8)15(2)13(10)17/h3-6,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.245 g/mol  logS: -3.25841  SlogP: 1.7629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115087  Sterimol/B1: 2.09946  Sterimol/B2: 2.51194  Sterimol/B3: 4.56802
  Sterimol/B4: 5.20582  Sterimol/L: 12.9928 
 
 Surface and Volume Properties
  Accessible surface: 436.193  Positive charged surface: 274.145  Negative charged surface: 162.048  Volume: 227.75
  Hydrophobic surface: 318.682  Hydrophilic surface: 117.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.