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PUBCHEM-ZINC01530012

 MMsINC code: MMs02813205
Type: Neutral
Formula: C6H4Cl2O4
SMILES:   ClC1=CC(Cl)(OC1=O)CC(O)=O
InChI:   InChI=1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211 g/mol  logS: -2.1832  SlogP: 1.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130914  Sterimol/B1: 2.5581  Sterimol/B2: 3.07738  Sterimol/B3: 4.12677
  Sterimol/B4: 5.01603  Sterimol/L: 11.4322 
 
 Surface and Volume Properties
  Accessible surface: 348.933  Positive charged surface: 121.79  Negative charged surface: 227.143  Volume: 149.5
  Hydrophobic surface: 133.348  Hydrophilic surface: 215.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02813206
PUBCHEM-ZINC01530012