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NCID-ZINC01641717

 MMsINC code: MMs02283698
Type: Neutral
Formula: C19H13BrO
SMILES:   Brc1cc(ccc1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H13BrO/c20-18-8-4-7-17(13-18)19(21)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.216 g/mol  logS: -6.97446  SlogP: 5.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194099  Sterimol/B1: 2.85101  Sterimol/B2: 3.39687  Sterimol/B3: 4.78605
  Sterimol/B4: 5.27689  Sterimol/L: 16.6056 
 
 Surface and Volume Properties
  Accessible surface: 519.767  Positive charged surface: 206.876  Negative charged surface: 303.204  Volume: 294
  Hydrophobic surface: 485.156  Hydrophilic surface: 34.611
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.