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APOLLO-ZINC00261811

 MMsINC code: MMs00048607
Type: Neutral
Formula: C12H9BrO
SMILES:   Brc1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C12H9BrO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.107 g/mol  logS: -4.25798  SlogP: 4.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151209  Sterimol/B1: 3.0923  Sterimol/B2: 3.18408  Sterimol/B3: 4.34037
  Sterimol/B4: 4.69595  Sterimol/L: 12.1152 
 
 Surface and Volume Properties
  Accessible surface: 414.707  Positive charged surface: 179.552  Negative charged surface: 235.156  Volume: 205.5
  Hydrophobic surface: 414.707  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.