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PUBCHEM-ZINC02171132

 MMsINC code: MMs02880143
Type: Neutral
Formula: C14H14Cl4O4
SMILES:   Clc1c(C(OCCCCCC)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H14Cl4O4/c1-2-3-4-5-6-22-14(21)8-7(13(19)20)9(15)11(17)12(18)10(8)16/h2-6H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.074 g/mol  logS: -6.74781  SlogP: 5.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502388  Sterimol/B1: 2.72812  Sterimol/B2: 4.6832  Sterimol/B3: 5.17883
  Sterimol/B4: 5.35825  Sterimol/L: 18.3656 
 
 Surface and Volume Properties
  Accessible surface: 599.394  Positive charged surface: 269.963  Negative charged surface: 329.431  Volume: 307
  Hydrophobic surface: 471.632  Hydrophilic surface: 127.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02880144
PUBCHEM-ZINC02171132