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PUBCHEM-ZINC05112606

 MMsINC code: MMs03201038
Type: Neutral
Formula: C6H5ClO4
SMILES:   Cl\C(=C/C=C\C(O)=O)\C(O)=O
InChI:   InChI=1/C6H5ClO4/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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Potential Energy
Epot(MMFF94)=13.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.555 g/mol  logS: -1.42469  SlogP: 0.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12658e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09785  Sterimol/B3: 3.4964
  Sterimol/B4: 3.8859  Sterimol/L: 12.7368 
 
 Surface and Volume Properties
  Accessible surface: 344.589  Positive charged surface: 141.177  Negative charged surface: 203.412  Volume: 141.375
  Hydrophobic surface: 142.249  Hydrophilic surface: 202.34
 
 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


MMs03201039
PUBCHEM-ZINC05112606