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NCID-ZINC01704636

 MMsINC code: MMs02333367
Type: Neutral
Formula: C13H6Br2O
SMILES:   Brc1c2c(cc(Br)c1)-c1c(cccc1)C2=O
InChI:   InChI=1/C13H6Br2O/c14-7-5-10-8-3-1-2-4-9(8)13(16)12(10)11(15)6-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.998 g/mol  logS: -6.41935  SlogP: 4.423  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.9824e-08  Sterimol/B1: 2.16469  Sterimol/B2: 2.16778  Sterimol/B3: 3.53523
  Sterimol/B4: 6.34805  Sterimol/L: 12.4767 
 
 Surface and Volume Properties
  Accessible surface: 439.737  Positive charged surface: 130.767  Negative charged surface: 297.444  Volume: 233.625
  Hydrophobic surface: 404.57  Hydrophilic surface: 35.167
 
 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.