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PUBCHEM-ZINC02170836

 MMsINC code: MMs02880002
Type: Neutral
Formula: C8H6BrNO5
SMILES:   Brc1cc(C=O)c([N+](=O)[O-])c(OC)c1O
InChI:   InChI=1/C8H6BrNO5/c1-15-8-6(10(13)14)4(3-11)2-5(9)7(8)12/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.042 g/mol  logS: -2.96004  SlogP: 1.884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695968  Sterimol/B1: 2.1344  Sterimol/B2: 3.5871  Sterimol/B3: 3.77798
  Sterimol/B4: 6.98699  Sterimol/L: 10.7809 
 
 Surface and Volume Properties
  Accessible surface: 390.808  Positive charged surface: 165.994  Negative charged surface: 224.814  Volume: 189.625
  Hydrophobic surface: 220.125  Hydrophilic surface: 170.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.