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PUBCHEM-ZINC05700995

 MMsINC code: MMs03353242
Type: Neutral
Formula: C9H3Cl4NO2
SMILES:   Clc1c(C#N)c(C(OC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H3Cl4NO2/c1-16-9(15)4-3(2-14)5(10)7(12)8(13)6(4)11/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.94 g/mol  logS: -5.0547  SlogP: 3.95848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420951  Sterimol/B1: 2.42763  Sterimol/B2: 3.66618  Sterimol/B3: 4.70653
  Sterimol/B4: 5.44175  Sterimol/L: 12.2672 
 
 Surface and Volume Properties
  Accessible surface: 428.834  Positive charged surface: 131.632  Negative charged surface: 297.202  Volume: 214.375
  Hydrophobic surface: 336.612  Hydrophilic surface: 92.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.