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PUBCHEM-ZINC06091266

 MMsINC code: MMs03537254
Type: Ionized
Formula: C8H5Cl2O4-
SMILES:   Clc1cc(Cl)cc(O)c1OCC(=O)[O-]
InChI:   InChI=1/C8H6Cl2O4/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2,11H,3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.03 g/mol  logS: -2.79818  SlogP: 0.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438786  Sterimol/B1: 2.55128  Sterimol/B2: 2.69299  Sterimol/B3: 2.73208
  Sterimol/B4: 6.35967  Sterimol/L: 12.387 
 
 Surface and Volume Properties
  Accessible surface: 378.049  Positive charged surface: 125.944  Negative charged surface: 252.105  Volume: 176.125
  Hydrophobic surface: 262.613  Hydrophilic surface: 115.436
 
 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:


MMs03537253
PUBCHEM-ZINC06091266