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PUBCHEM-ZINC05604128

 MMsINC code: MMs03321816
Type: Neutral
Formula: C18H13BrO2
SMILES:   Brc1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C18H13BrO2/c19-14-6-8-16(9-7-14)21-18-12-10-17(11-13-18)20-15-4-2-1-3-5-15/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.204 g/mol  logS: -6.04069  SlogP: 6.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827507  Sterimol/B1: 2.78716  Sterimol/B2: 3.46428  Sterimol/B3: 4.08128
  Sterimol/B4: 6.05957  Sterimol/L: 16.8815 
 
 Surface and Volume Properties
  Accessible surface: 547.379  Positive charged surface: 252.746  Negative charged surface: 294.634  Volume: 290.875
  Hydrophobic surface: 547.379  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.