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NCID-ZINC01696782

 MMsINC code: MMs02327498
Type: Ionized
Formula: C11H5Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC=C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H6Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2H,1,3H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.969 g/mol  logS: -5.42985  SlogP: 3.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972737  Sterimol/B1: 2.46496  Sterimol/B2: 4.4849  Sterimol/B3: 4.5091
  Sterimol/B4: 5.62415  Sterimol/L: 13.804 
 
 Surface and Volume Properties
  Accessible surface: 491.325  Positive charged surface: 134.071  Negative charged surface: 357.254  Volume: 250.125
  Hydrophobic surface: 342.205  Hydrophilic surface: 149.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02327497
NCID-ZINC01696782