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CHEMDIV-ZINC01771924

 MMsINC code: MMs00867872
Type: Neutral
Formula: C22H13BrO4
SMILES:   Brc1cc2C=C(C(Oc3ccccc3-c3ccccc3)=O)C(Oc2cc1)=O
InChI:   InChI=1/C22H13BrO4/c23-16-10-11-19-15(12-16)13-18(21(24)26-19)22(25)27-20-9-5-4-8-17(20)14-6-2-1-3-7-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.246 g/mol  logS: -8.43786  SlogP: 5.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112782  Sterimol/B1: 2.51082  Sterimol/B2: 3.76043  Sterimol/B3: 4.84172
  Sterimol/B4: 9.18512  Sterimol/L: 16.7682 
 
 Surface and Volume Properties
  Accessible surface: 618.639  Positive charged surface: 274.296  Negative charged surface: 341.501  Volume: 348.625
  Hydrophobic surface: 548.457  Hydrophilic surface: 70.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.