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PUBCHEM-ZINC03755170

 MMsINC code: MMs03070732
Type: Neutral
Formula: C16H11Br2NO2
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(Br)cc2)c1CC(O)=O
InChI:   InChI=1/C16H11Br2NO2/c17-10-3-1-2-9(6-10)16-13(8-15(20)21)12-7-11(18)4-5-14(12)19-16/h1-7,19H,8H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.077 g/mol  logS: -6.28161  SlogP: 4.98697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556301  Sterimol/B1: 2.43919  Sterimol/B2: 2.5794  Sterimol/B3: 3.80182
  Sterimol/B4: 7.71355  Sterimol/L: 15.1336 
 
 Surface and Volume Properties
  Accessible surface: 538.004  Positive charged surface: 199.616  Negative charged surface: 334.647  Volume: 298.375
  Hydrophobic surface: 439.674  Hydrophilic surface: 98.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070733
PUBCHEM-ZINC03755170