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CHEMBRIDGE-ZINC04550852

MMsINC code: MMs00771374

Type: Neutral
Formula: C16H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\Nc1ccccc1O)/C
InChI:   InChI=1/C16H14BrNO2/c1-11(18-14-4-2-3-5-15(14)19)10-16(20)12-6-8-13(17)9-7-12/h2-10,18-19H,1H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.197 g/mol  logS: -4.58776  SlogP: 4.3533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072859  Sterimol/B1: 2.18546  Sterimol/B2: 2.51103  Sterimol/B3: 4.76397
  Sterimol/B4: 6.67522  Sterimol/L: 16.6526 
 
 Surface and Volume Properties
  Accessible surface: 529.662  Positive charged surface: 249.092  Negative charged surface: 280.57  Volume: 283
  Hydrophobic surface: 457.669  Hydrophilic surface: 71.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00771375
CHEMBRIDGE-ZINC04550852