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CHEMSTAR-ZINC03147034

 MMsINC code: MMs01084158
Type: Neutral
Formula: C22H14O10
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1cc(Oc2cc(C(O)=O)c(cc2)C(O)=O)cc
c1
InChI:   InChI=1/C22H14O10/c23-19(24)15-6-4-13(9-17(15)21(27)28)31-11-2-1-3-12(8-11)32-14-5-7-16(20(25)26)18(10-14)22(29)30/h1-10H,(H,23,24)(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)=120.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.344 g/mol  logS: -4.8279  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105164  Sterimol/B1: 2.45913  Sterimol/B2: 2.93118  Sterimol/B3: 5.89866
  Sterimol/B4: 8.48952  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 670.169  Positive charged surface: 371.872  Negative charged surface: 298.297  Volume: 363.875
  Hydrophobic surface: 328.337  Hydrophilic surface: 341.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1
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Ions/Tautomers related molecules


MMs01084159
CHEMSTAR-ZINC03147034