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NCID-ZINC01861924

 MMsINC code: MMs02373979
Type: Neutral
Formula: C22H20Cl2O8
SMILES:   Clc1cc(cc(C(OC)=O)c1OC)C(=CCC(O)=O)c1cc(C(OC)=O)c(OC)c(Cl)c1
InChI:   InChI=1/C22H20Cl2O8/c1-29-19-14(21(27)31-3)7-11(9-16(19)23)13(5-6-18(25)26)12-8-15(22(28)32-4)20(30-2)17(24)10-12/h5,7-10H,6H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.3 g/mol  logS: -6.16576  SlogP: 4.30749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1602  Sterimol/B1: 2.17619  Sterimol/B2: 4.24053  Sterimol/B3: 6.71532
  Sterimol/B4: 10.6103  Sterimol/L: 16.9294 
 
 Surface and Volume Properties
  Accessible surface: 748.399  Positive charged surface: 497.718  Negative charged surface: 250.681  Volume: 416
  Hydrophobic surface: 576.782  Hydrophilic surface: 171.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02373980
NCID-ZINC01861924