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NCID-ZINC01579097

 MMsINC code: MMs02236958
Type: Neutral
Formula: C8H5NO4
SMILES:   O=C(C=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H5NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.131 g/mol  logS: -2.51257  SlogP: 0.9764  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.33555e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 2.49805
  Sterimol/B4: 5.10177  Sterimol/L: 12.1171 
 
 Surface and Volume Properties
  Accessible surface: 337.04  Positive charged surface: 129.426  Negative charged surface: 207.614  Volume: 148.625
  Hydrophobic surface: 149.076  Hydrophilic surface: 187.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.