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PUBCHEM-ZINC01529921

 MMsINC code: MMs02813157
Type: Neutral
Formula: C9H6Cl2O4
SMILES:   Clc1cc(cc(Cl)c1O)CC(=O)C(O)=O
InChI:   InChI=1/C9H6Cl2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.049 g/mol  logS: -2.85373  SlogP: 1.89517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916795  Sterimol/B1: 2.59333  Sterimol/B2: 3.55277  Sterimol/B3: 3.56353
  Sterimol/B4: 5.94749  Sterimol/L: 12.5717 
 
 Surface and Volume Properties
  Accessible surface: 409.385  Positive charged surface: 166.343  Negative charged surface: 243.042  Volume: 188
  Hydrophobic surface: 235.945  Hydrophilic surface: 173.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02813158
PUBCHEM-ZINC01529921