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NCID-ZINC01692553

 MMsINC code: MMs02324225
Type: Neutral
Formula: C7H4BrNO4
SMILES:   Brc1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4BrNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.016 g/mol  logS: -3.2349  SlogP: 2.0555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308714  Sterimol/B1: 2.38422  Sterimol/B2: 2.8797  Sterimol/B3: 4.77416
  Sterimol/B4: 4.86641  Sterimol/L: 9.9963 
 
 Surface and Volume Properties
  Accessible surface: 359.063  Positive charged surface: 112.226  Negative charged surface: 246.837  Volume: 162.875
  Hydrophobic surface: 201.816  Hydrophilic surface: 157.247
 
 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


MMs02324226
NCID-ZINC01692553