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CHEMBRIDGE-ZINC04548189

 MMsINC code: MMs00771224
Type: Neutral
Formula: C16H16BrNO3
SMILES:   Brc1cc(-n2c(C)c(C(=O)C)c(C(=O)C)c2C)c(O)cc1
InChI:   InChI=1/C16H16BrNO3/c1-8-15(10(3)19)16(11(4)20)9(2)18(8)13-7-12(17)5-6-14(13)21/h5-7,21H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.212 g/mol  logS: -3.52573  SlogP: 3.96744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182706  Sterimol/B1: 2.4701  Sterimol/B2: 3.44922  Sterimol/B3: 5.62164
  Sterimol/B4: 7.32525  Sterimol/L: 13.1633 
 
 Surface and Volume Properties
  Accessible surface: 539.419  Positive charged surface: 258.989  Negative charged surface: 280.43  Volume: 295.125
  Hydrophobic surface: 437.257  Hydrophilic surface: 102.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.