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PUBCHEM-ZINC06192671

 MMsINC code: MMs03592593
Type: Neutral
Formula: C17H13BrO
SMILES:   Brc1ccc(cc1)C(=O)\C=C/C=C/c1ccccc1
InChI:   InChI=1/C17H13BrO/c18-16-12-10-15(11-13-16)17(19)9-5-4-8-14-6-2-1-3-7-14/h1-13H/b8-4+,9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.194 g/mol  logS: -6.18662  SlogP: 4.9014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0026354  Sterimol/B1: 2.23685  Sterimol/B2: 2.47847  Sterimol/B3: 2.89455
  Sterimol/B4: 6.12203  Sterimol/L: 17.9124 
 
 Surface and Volume Properties
  Accessible surface: 517.937  Positive charged surface: 216.18  Negative charged surface: 301.757  Volume: 275.375
  Hydrophobic surface: 498.346  Hydrophilic surface: 19.591
 
 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.