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ALFAAESAR-ZINC01564798

 MMsINC code: MMs00021307
Type: Neutral
Formula: C7H5NO4
SMILES:   O(C=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5NO4/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -2.41755  SlogP: 1.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000332903  Sterimol/B1: 2.11929  Sterimol/B2: 2.12032  Sterimol/B3: 2.51912
  Sterimol/B4: 5.17161  Sterimol/L: 11.8997 
 
 Surface and Volume Properties
  Accessible surface: 326.674  Positive charged surface: 131.862  Negative charged surface: 194.812  Volume: 134.75
  Hydrophobic surface: 156.649  Hydrophilic surface: 170.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.