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NCID-ZINC01599863

 MMsINC code: MMs02253069
Type: Neutral
Formula: C9H6Cl4O2
SMILES:   Clc1cc(CC(Cl)(Cl)Cl)c(cc1)C(O)=O
InChI:   InChI=1/C9H6Cl4O2/c10-6-1-2-7(8(14)15)5(3-6)4-9(11,12)13/h1-3H,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.957 g/mol  logS: -4.53136  SlogP: 4.37077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120788  Sterimol/B1: 2.93208  Sterimol/B2: 3.53408  Sterimol/B3: 4.67281
  Sterimol/B4: 4.96973  Sterimol/L: 11.4623 
 
 Surface and Volume Properties
  Accessible surface: 410.247  Positive charged surface: 112.977  Negative charged surface: 297.271  Volume: 210.625
  Hydrophobic surface: 190.316  Hydrophilic surface: 219.931
 
 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


MMs02253070
NCID-ZINC01599863