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NCID-ZINC01861424

 MMsINC code: MMs02373822
Type: Neutral
Formula: C22H20Cl2O8
SMILES:   Clc1cc(cc(C(O)=O)c1OC)C(=CCCCC(O)=O)c1cc(C(O)=O)c(OC)c(Cl)c1
InChI:   InChI=1/C22H20Cl2O8/c1-31-19-14(21(27)28)7-11(9-16(19)23)13(5-3-4-6-18(25)26)12-8-15(22(29)30)20(32-2)17(24)10-12/h5,7-10H,3-4,6H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.3 g/mol  logS: -6.05169  SlogP: 4.91089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151278  Sterimol/B1: 2.22325  Sterimol/B2: 4.04171  Sterimol/B3: 6.1353
  Sterimol/B4: 11.8097  Sterimol/L: 16.4271 
 
 Surface and Volume Properties
  Accessible surface: 737.027  Positive charged surface: 439.766  Negative charged surface: 297.261  Volume: 409.375
  Hydrophobic surface: 450.182  Hydrophilic surface: 286.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02373823
NCID-ZINC01861424