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PUBCHEM-ZINC02041386

 MMsINC code: MMs02863154
Type: Neutral
Formula: C7H2Cl4O2
SMILES:   Clc1c(Cl)c(cc(Cl)c1Cl)C(O)=O
InChI:   InChI=1/C7H2Cl4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.903 g/mol  logS: -4.29144  SlogP: 3.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94372e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 3.75977
  Sterimol/B4: 6.03492  Sterimol/L: 11.0487 
 
 Surface and Volume Properties
  Accessible surface: 367.489  Positive charged surface: 93.9752  Negative charged surface: 273.513  Volume: 177
  Hydrophobic surface: 281.919  Hydrophilic surface: 85.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02863155
PUBCHEM-ZINC02041386