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ENAMINE-ZINC04746914

 MMsINC code: MMs01551543
Type: Neutral
Formula: C13H10FNO3
SMILES:   Fc1ccc(N\C=C/2\C(=O)C=C(OC\2=O)C)cc1
InChI:   InChI=1/C13H10FNO3/c1-8-6-12(16)11(13(17)18-8)7-15-10-4-2-9(14)3-5-10/h2-7,15H,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.225 g/mol  logS: -3.54578  SlogP: 2.1512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0123891  Sterimol/B1: 2.20964  Sterimol/B2: 3.13731  Sterimol/B3: 3.80399
  Sterimol/B4: 4.32779  Sterimol/L: 15.3371 
 
 Surface and Volume Properties
  Accessible surface: 448.769  Positive charged surface: 209.703  Negative charged surface: 239.066  Volume: 217.875
  Hydrophobic surface: 344.816  Hydrophilic surface: 103.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.