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PUBCHEM-ZINC05858365

 MMsINC code: MMs03421037
Type: Ionized
Formula: C21H16O8-2
SMILES:   O(c1cc(cc(OC)c1OC(=O)C)\C=C\C(=O)[O-])c1ccc(cc1)\C=C\C(=O)[O
-]
InChI:   InChI=1/C21H18O8/c1-13(22)28-21-17(27-2)11-15(6-10-20(25)26)12-18(21)29-16-7-3-14(4-8-16)5-9-19(23)24/h3-12H,1-2H3,(H,23,24)(H,25,26)/p-2/b9-5+,10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.351 g/mol  logS: -5.04283  SlogP: 0.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990941  Sterimol/B1: 2.08862  Sterimol/B2: 4.31856  Sterimol/B3: 4.75425
  Sterimol/B4: 12.8842  Sterimol/L: 17.3423 
 
 Surface and Volume Properties
  Accessible surface: 670.517  Positive charged surface: 346.672  Negative charged surface: 323.845  Volume: 357.75
  Hydrophobic surface: 415.588  Hydrophilic surface: 254.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03421036
PUBCHEM-ZINC05858365