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PUBCHEM-ZINC01530013

 MMsINC code: MMs02813207
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.553114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211 g/mol  logS: -2.1832  SlogP: 1.6045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129448  Sterimol/B1: 2.55931  Sterimol/B2: 3.12215  Sterimol/B3: 4.0831
  Sterimol/B4: 4.98005  Sterimol/L: 11.4694 
 
 Surface and Volume Properties
  Accessible surface: 351.627  Positive charged surface: 122.703  Negative charged surface: 228.924  Volume: 150.375
  Hydrophobic surface: 133.432  Hydrophilic surface: 218.195
 
 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


MMs02813208
PUBCHEM-ZINC01530013