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ASINEX-ZINC00075656

 MMsINC code: MMs00070020
Type: Neutral
Formula: C16H12N2O6
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H12N2O6/c1-22-13-7-10-11(8-14(13)23-2)17-15(24-16(10)19)9-5-3-4-6-12(9)18(20)21/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.28 g/mol  logS: -5.40615  SlogP: 2.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786534  Sterimol/B1: 2.85946  Sterimol/B2: 3.44476  Sterimol/B3: 4.78076
  Sterimol/B4: 7.42271  Sterimol/L: 15.8558 
 
 Surface and Volume Properties
  Accessible surface: 540.48  Positive charged surface: 322.296  Negative charged surface: 218.184  Volume: 280.625
  Hydrophobic surface: 395.211  Hydrophilic surface: 145.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.