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PUBCHEM-ZINC05112604

 MMsINC code: MMs03201036
Type: Neutral
Formula: C6H5FO4
SMILES:   F\C(=C\C=C/C(O)=O)\C(O)=O
InChI:   InChI=1/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1+,4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.1 g/mol  logS: -0.9831  SlogP: 0.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025084  Sterimol/B1: 2.097  Sterimol/B2: 2.22907  Sterimol/B3: 3.52237
  Sterimol/B4: 3.5893  Sterimol/L: 11.3579 
 
 Surface and Volume Properties
  Accessible surface: 323.723  Positive charged surface: 152.603  Negative charged surface: 171.12  Volume: 126.375
  Hydrophobic surface: 128.843  Hydrophilic surface: 194.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03201037
PUBCHEM-ZINC05112604