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PUBCHEM-ZINC05112566

 MMsINC code: MMs03201002
Type: Neutral
Formula: C6H4Cl2O4
SMILES:   Cl\C(=C/C(/Cl)=C/C(O)=O)\C(O)=O
InChI:   InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-

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Potential Energy
Epot(MMFF94)=61.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211 g/mol  logS: -2.25552  SlogP: 1.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000919885  Sterimol/B1: 2.097  Sterimol/B2: 2.19771  Sterimol/B3: 2.72359
  Sterimol/B4: 4.65584  Sterimol/L: 12.7257 
 
 Surface and Volume Properties
  Accessible surface: 347.678  Positive charged surface: 144.191  Negative charged surface: 203.488  Volume: 152.75
  Hydrophobic surface: 154.958  Hydrophilic surface: 192.72
 
 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


MMs03201003
PUBCHEM-ZINC05112566