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NCID-ZINC01668313

MMsINC code: MMs02304412

Type: Neutral
Formula: C9H5Cl5O3
SMILES:   Clc1c(OC(OCC)=O)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H5Cl5O3/c1-2-16-9(15)17-8-6(13)4(11)3(10)5(12)7(8)14/h2H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.401 g/mol  logS: -5.80652  SlogP: 5.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394785  Sterimol/B1: 2.77438  Sterimol/B2: 2.98328  Sterimol/B3: 4.74905
  Sterimol/B4: 4.74941  Sterimol/L: 14.4718 
 
 Surface and Volume Properties
  Accessible surface: 474.247  Positive charged surface: 141.545  Negative charged surface: 332.702  Volume: 237
  Hydrophobic surface: 411.675  Hydrophilic surface: 62.572
 
 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.