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ALFAAESAR-ZINC01860418

 MMsINC code: MMs00022292
Type: Neutral
Formula: C14H12N2O6
SMILES:   O(CCOc1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O6/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.258 g/mol  logS: -4.86044  SlogP: 2.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738739  Sterimol/B1: 3.46105  Sterimol/B2: 3.99025  Sterimol/B3: 4.13599
  Sterimol/B4: 4.53001  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 513.989  Positive charged surface: 246.348  Negative charged surface: 267.641  Volume: 259.5
  Hydrophobic surface: 371.683  Hydrophilic surface: 142.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.