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PUBCHEM-ZINC02171052

 MMsINC code: MMs02880112
Type: Neutral
Formula: C14H14Cl4O4
SMILES:   Clc1c(C(OCC(CCC)C)=O)c(C(O)=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)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.074 g/mol  logS: -6.43436  SlogP: 5.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678183  Sterimol/B1: 3.45517  Sterimol/B2: 3.89011  Sterimol/B3: 5.1895
  Sterimol/B4: 5.19374  Sterimol/L: 17.1084 
 
 Surface and Volume Properties
  Accessible surface: 574.879  Positive charged surface: 249.613  Negative charged surface: 325.266  Volume: 308.5
  Hydrophobic surface: 437.656  Hydrophilic surface: 137.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02880113
PUBCHEM-ZINC02171052