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PUBCHEM-ZINC02141640

 MMsINC code: MMs02876200
Type: Neutral
Formula: C15H9Cl5O2
SMILES:   Clc1c(C(OCc2ccc(cc2)C)=O)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C15H9Cl5O2/c1-7-2-4-8(5-3-7)6-22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.5 g/mol  logS: -7.67988  SlogP: 6.88542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101901  Sterimol/B1: 2.9209  Sterimol/B2: 4.75347  Sterimol/B3: 4.76704
  Sterimol/B4: 5.60019  Sterimol/L: 16.5016 
 
 Surface and Volume Properties
  Accessible surface: 580.169  Positive charged surface: 186.322  Negative charged surface: 393.847  Volume: 306.625
  Hydrophobic surface: 545.215  Hydrophilic surface: 34.954
 
 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.