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PUBCHEM-ZINC01081391

 MMsINC code: MMs02765957
Type: Neutral
Formula: C7H6Cl2O4
SMILES:   ClC=1C(O)C(O)C(=CC=1Cl)C(O)=O
InChI:   InChI=1/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.027 g/mol  logS: -2.01303  SlogP: 0.6398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225279  Sterimol/B1: 3.3047  Sterimol/B2: 3.33723  Sterimol/B3: 3.66216
  Sterimol/B4: 4.91316  Sterimol/L: 10.9542 
 
 Surface and Volume Properties
  Accessible surface: 362.161  Positive charged surface: 150.644  Negative charged surface: 211.517  Volume: 164.75
  Hydrophobic surface: 182.276  Hydrophilic surface: 179.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02765958
PUBCHEM-ZINC01081391