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NCID-ZINC01605861

 MMsINC code: MMs02258003
Type: Neutral
Formula: C14H6Cl4O4
SMILES:   Clc1c(C(OCC#C)=O)c(Cl)c(Cl)c(C(OCC#C)=O)c1Cl
InChI:   InChI=1/C14H6Cl4O4/c1-3-5-21-13(19)7-9(15)11(17)8(12(18)10(7)16)14(20)22-6-4-2/h1-2H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.01 g/mol  logS: -6.9228  SlogP: 3.88022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637804  Sterimol/B1: 2.5646  Sterimol/B2: 4.75112  Sterimol/B3: 4.7703
  Sterimol/B4: 5.2275  Sterimol/L: 18.0472 
 
 Surface and Volume Properties
  Accessible surface: 594.036  Positive charged surface: 151.328  Negative charged surface: 442.708  Volume: 298.875
  Hydrophobic surface: 473.992  Hydrophilic surface: 120.044
 
 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.