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NANOSIN-ZINC01704132

 MMsINC code: MMs02199096
Type: Neutral
Formula: C14H12N2O6
SMILES:   O(CCOc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5993 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: 0.0299699  Sterimol/B1: 2.25672  Sterimol/B2: 2.32914  Sterimol/B3: 3.7405
  Sterimol/B4: 4.91441  Sterimol/L: 18.661 
 
 Surface and Volume Properties
  Accessible surface: 534.944  Positive charged surface: 241.062  Negative charged surface: 293.882  Volume: 259.375
  Hydrophobic surface: 360.15  Hydrophilic surface: 174.794
 
 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.