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PUBCHEM-ZINC01529921

 MMsINC code: MMs02813158
Type: Ionized
Formula: C9H5Cl2O4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.041 g/mol  logS: -3.11418  SlogP: 0.56047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699465  Sterimol/B1: 2.88295  Sterimol/B2: 3.37546  Sterimol/B3: 3.51194
  Sterimol/B4: 6.10038  Sterimol/L: 12.2372 
 
 Surface and Volume Properties
  Accessible surface: 406.775  Positive charged surface: 132.699  Negative charged surface: 274.076  Volume: 187
  Hydrophobic surface: 241.013  Hydrophilic surface: 165.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02813157
PUBCHEM-ZINC01529921