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NCID-ZINC01691501

 MMsINC code: MMs02323556
Type: Neutral
Formula: C9H4Cl6O2
SMILES:   Clc1c(OC(=O)CCCl)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H4Cl6O2/c10-2-1-3(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.847 g/mol  logS: -6.04969  SlogP: 5.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628901  Sterimol/B1: 2.3036  Sterimol/B2: 3.41244  Sterimol/B3: 4.7496
  Sterimol/B4: 4.74963  Sterimol/L: 14.6698 
 
 Surface and Volume Properties
  Accessible surface: 479.053  Positive charged surface: 108.954  Negative charged surface: 370.099  Volume: 241
  Hydrophobic surface: 382.67  Hydrophilic surface: 96.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.