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PUBCHEM-ZINC02171052

 MMsINC code: MMs02880113
Type: Ionized
Formula: C14H13Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC(CCC)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H14Cl4O4/c1-3-4-6(2)5-22-14(21)8-7(13(19)20)9(15)11(17)12(18)10(8)16/h6H,3-5H2,1-2H3,(H,19,20)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.066 g/mol  logS: -6.69481  SlogP: 4.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808403  Sterimol/B1: 3.6748  Sterimol/B2: 4.29571  Sterimol/B3: 4.87716
  Sterimol/B4: 4.9484  Sterimol/L: 16.7461 
 
 Surface and Volume Properties
  Accessible surface: 567.056  Positive charged surface: 225.694  Negative charged surface: 341.362  Volume: 307.75
  Hydrophobic surface: 443.499  Hydrophilic surface: 123.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02880112
PUBCHEM-ZINC02171052