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PUBCHEM-ZINC03172376

 MMsINC code: MMs03004918
Type: Neutral
Formula: C18H13BrO2
SMILES:   Brc1cc(Oc2cc(Oc3ccccc3)ccc2)ccc1
InChI:   InChI=1/C18H13BrO2/c19-14-6-4-9-16(12-14)21-18-11-5-10-17(13-18)20-15-7-2-1-3-8-15/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.483 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: 0.121131  Sterimol/B1: 3.05235  Sterimol/B2: 3.22277  Sterimol/B3: 4.62301
  Sterimol/B4: 7.49525  Sterimol/L: 14.7186 
 
 Surface and Volume Properties
  Accessible surface: 547.265  Positive charged surface: 250.072  Negative charged surface: 297.193  Volume: 290.375
  Hydrophobic surface: 547.265  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.