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CHEMSTAR-ZINC03159913

 MMsINC code: MMs01084921
Type: Neutral
Formula: C12H7Cl4NO
SMILES:   Clc1cc(Cl)c(Cl)cc1Oc1ccc(N)cc1Cl
InChI:   InChI=1/C12H7Cl4NO/c13-7-4-10(16)12(5-8(7)14)18-11-2-1-6(17)3-9(11)15/h1-5H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.006 g/mol  logS: -5.82563  SlogP: 5.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118539  Sterimol/B1: 2.40233  Sterimol/B2: 4.5733  Sterimol/B3: 5.64162
  Sterimol/B4: 5.87952  Sterimol/L: 13.6511 
 
 Surface and Volume Properties
  Accessible surface: 483.608  Positive charged surface: 159.753  Negative charged surface: 323.854  Volume: 249.25
  Hydrophobic surface: 420.107  Hydrophilic surface: 63.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.