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ALFAAESAR-ZINC01576994

 MMsINC code: MMs00021344
Type: Neutral
Formula: C13H8N2O7
SMILES:   O(C(Oc1ccc([N+](=O)[O-])cc1)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8N2O7/c16-13(21-11-5-1-9(2-6-11)14(17)18)22-12-7-3-10(4-8-12)15(19)20/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.214 g/mol  logS: -5.12065  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635116  Sterimol/B1: 2.40512  Sterimol/B2: 3.28315  Sterimol/B3: 3.87762
  Sterimol/B4: 4.8349  Sterimol/L: 16.7628 
 
 Surface and Volume Properties
  Accessible surface: 502  Positive charged surface: 185.426  Negative charged surface: 316.574  Volume: 243.5
  Hydrophobic surface: 291.478  Hydrophilic surface: 210.522
 
 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.