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ALFAAESAR-ZINC02169168

 MMsINC code: MMs00022798
Type: Neutral
Formula: C8H5NO5
SMILES:   OC(=O)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H5NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.13 g/mol  logS: -2.47586  SlogP: 0.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000760326  Sterimol/B1: 2.12288  Sterimol/B2: 2.16351  Sterimol/B3: 2.51707
  Sterimol/B4: 5.16852  Sterimol/L: 12.4653 
 
 Surface and Volume Properties
  Accessible surface: 352.441  Positive charged surface: 139.628  Negative charged surface: 212.813  Volume: 152.75
  Hydrophobic surface: 135.25  Hydrophilic surface: 217.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00022799
ALFAAESAR-ZINC02169168