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PUBCHEM-ZINC05828127

 MMsINC code: MMs03403681
Type: Neutral
Formula: C6H4Cl2O4
SMILES:   Cl\C(=C/C=C(/Cl)\C(O)=O)\C(O)=O
InChI:   InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211 g/mol  logS: -2.25552  SlogP: 1.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284831  Sterimol/B1: 2.10796  Sterimol/B2: 2.39738  Sterimol/B3: 3.59512
  Sterimol/B4: 4.05521  Sterimol/L: 11.3592 
 
 Surface and Volume Properties
  Accessible surface: 361.526  Positive charged surface: 125.586  Negative charged surface: 235.94  Volume: 153
  Hydrophobic surface: 175.449  Hydrophilic surface: 186.077
 
 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


MMs03403682
PUBCHEM-ZINC05828127