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NCID-ZINC01644019

 MMsINC code: MMs02285249
Type: Neutral
Formula: C7H5NO4
SMILES:   OC=1C(=O)C=CC=CC=1[N+](=O)[O-]
InChI:   InChI=1/C7H5NO4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -2.08853  SlogP: 0.7278  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.11094e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 2.46761
  Sterimol/B4: 6.0283  Sterimol/L: 9.73577 
 
 Surface and Volume Properties
  Accessible surface: 311.38  Positive charged surface: 133.572  Negative charged surface: 177.808  Volume: 134.625
  Hydrophobic surface: 153.672  Hydrophilic surface: 157.708
 
 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: no related molecules available.