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NCID-ZINC01861424

 MMsINC code: MMs02373823
Type: Ionized
Formula: C22H17Cl2O8-3
SMILES:   Clc1cc(cc(C(=O)[O-])c1OC)C(=CCCCC(=O)[O-])c1cc(C(=O)[O-])c(O
C)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)/p-3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.276 g/mol  logS: -6.83304  SlogP: 0.90679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124038  Sterimol/B1: 2.29702  Sterimol/B2: 4.56631  Sterimol/B3: 5.43701
  Sterimol/B4: 12.4158  Sterimol/L: 16.0163 
 
 Surface and Volume Properties
  Accessible surface: 727.03  Positive charged surface: 349.152  Negative charged surface: 377.878  Volume: 405
  Hydrophobic surface: 447.655  Hydrophilic surface: 279.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 6  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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Parent related molecule:


MMs02373822
NCID-ZINC01861424