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CHEMSTAR-ZINC01708970

 MMsINC code: MMs01079065
Type: Neutral
Formula: C12H5Cl4NO3
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccc([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C12H5Cl4NO3/c13-7-4-10(16)12(5-8(7)14)20-11-2-1-6(17(18)19)3-9(11)15/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.988 g/mol  logS: -6.89498  SlogP: 6.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119347  Sterimol/B1: 2.40135  Sterimol/B2: 4.5162  Sterimol/B3: 5.68227
  Sterimol/B4: 5.87778  Sterimol/L: 14.2179 
 
 Surface and Volume Properties
  Accessible surface: 497.872  Positive charged surface: 110.08  Negative charged surface: 387.792  Volume: 255.75
  Hydrophobic surface: 414.903  Hydrophilic surface: 82.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.