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PUBCHEM-ZINC06093093

 MMsINC code: MMs03539296
Type: Neutral
Formula: C12H5Cl5O2
SMILES:   Clc1c(Oc2ccc(O)cc2)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H5Cl5O2/c13-7-8(14)10(16)12(11(17)9(7)15)19-6-3-1-5(18)2-4-6/h1-4,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.435 g/mol  logS: -6.47709  SlogP: 6.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156077  Sterimol/B1: 3.57647  Sterimol/B2: 4.28164  Sterimol/B3: 4.49005
  Sterimol/B4: 5.16609  Sterimol/L: 13.5523 
 
 Surface and Volume Properties
  Accessible surface: 490.322  Positive charged surface: 139.316  Negative charged surface: 351.006  Volume: 258.25
  Hydrophobic surface: 438.602  Hydrophilic surface: 51.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.