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PUBCHEM-ZINC04774369

 MMsINC code: MMs03169258
Type: Ionized
Formula: C12H9Cl4O5-
SMILES:   Clc1c(C(=O)[O-])c(C(OCCC(O)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O5/c1-4(17)2-3-21-12(20)6-5(11(18)19)7(13)9(15)10(16)8(6)14/h4,17H,2-3H2,1H3,(H,18,19)/p-1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.011 g/mol  logS: -5.26006  SlogP: 2.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719315  Sterimol/B1: 2.68832  Sterimol/B2: 4.27342  Sterimol/B3: 4.57129
  Sterimol/B4: 5.92425  Sterimol/L: 15.5176 
 
 Surface and Volume Properties
  Accessible surface: 535.306  Positive charged surface: 184.087  Negative charged surface: 351.22  Volume: 278.5
  Hydrophobic surface: 381.56  Hydrophilic surface: 153.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03169257
PUBCHEM-ZINC04774369