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PUBCHEM-ZINC04114021

 MMsINC code: MMs03092233
Type: Neutral
Formula: C18H12N2O4
SMILES:   O=[N+]([O-])c1cc(ccc1-c1ccccc1[N+](=O)[O-])-c1ccccc1
InChI:   InChI=1/C18H12N2O4/c21-19(22)17-9-5-4-8-15(17)16-11-10-14(12-18(16)20(23)24)13-6-2-1-3-7-13/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -7.8181  SlogP: 4.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586744  Sterimol/B1: 3.20599  Sterimol/B2: 3.81609  Sterimol/B3: 4.19057
  Sterimol/B4: 4.86936  Sterimol/L: 16.3895 
 
 Surface and Volume Properties
  Accessible surface: 518.598  Positive charged surface: 205.441  Negative charged surface: 301.228  Volume: 285.25
  Hydrophobic surface: 403.87  Hydrophilic surface: 114.728
 
 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.