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NCID-ZINC05515459

 MMsINC code: MMs02469462
Type: Neutral
Formula: C15H11BrO
SMILES:   Brc1cc(ccc1)\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C15H11BrO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-11H/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.156 g/mol  logS: -5.0539  SlogP: 4.3452  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.40952e-07  Sterimol/B1: 2.16595  Sterimol/B2: 2.16605  Sterimol/B3: 4.65205
  Sterimol/B4: 5.15282  Sterimol/L: 14.6783 
 
 Surface and Volume Properties
  Accessible surface: 489.665  Positive charged surface: 189.058  Negative charged surface: 300.606  Volume: 247.125
  Hydrophobic surface: 453.765  Hydrophilic surface: 35.9
 
 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.