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PUBCHEM-ZINC01257408

 MMsINC code: MMs02791650
Type: Neutral
Formula: C13H9BrO
SMILES:   Brc1ccccc1-c1ccc(cc1)C=O
InChI:   InChI=1/C13H9BrO/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.118 g/mol  logS: -4.90776  SlogP: 3.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447682  Sterimol/B1: 2.13066  Sterimol/B2: 2.35368  Sterimol/B3: 3.82915
  Sterimol/B4: 5.84737  Sterimol/L: 13.4119 
 
 Surface and Volume Properties
  Accessible surface: 421.737  Positive charged surface: 190.896  Negative charged surface: 226.94  Volume: 214.5
  Hydrophobic surface: 358.824  Hydrophilic surface: 62.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.