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PUBCHEM-ZINC05967282

 MMsINC code: MMs03467062
Type: Neutral
Formula: C13H13FO4
SMILES:   Fc1ccc(cc1)C(=O)\C(=C(\OCC)/O)\C(=O)C
InChI:   InChI=1/C13H13FO4/c1-3-18-13(17)11(8(2)15)12(16)9-4-6-10(14)7-5-9/h4-7,17H,3H2,1-2H3/b13-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.241 g/mol  logS: -2.917  SlogP: 2.4035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153834  Sterimol/B1: 2.11695  Sterimol/B2: 4.03647  Sterimol/B3: 4.07814
  Sterimol/B4: 7.38599  Sterimol/L: 12.4728 
 
 Surface and Volume Properties
  Accessible surface: 467.401  Positive charged surface: 264.67  Negative charged surface: 202.73  Volume: 229.75
  Hydrophobic surface: 354.711  Hydrophilic surface: 112.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.