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CHEMBRIDGE-ZINC00203413

 MMsINC code: MMs00595381
Type: Neutral
Formula: C17H14N2O6
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C17H14N2O6/c1-9-10(5-4-6-13(9)19(21)22)16-18-12-8-15(24-3)14(23-2)7-11(12)17(20)25-16/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.307 g/mol  logS: -5.56662  SlogP: 3.16912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011687  Sterimol/B1: 2.59271  Sterimol/B2: 2.5998  Sterimol/B3: 4.17061
  Sterimol/B4: 6.81255  Sterimol/L: 16.3098 
 
 Surface and Volume Properties
  Accessible surface: 551.06  Positive charged surface: 334.594  Negative charged surface: 216.466  Volume: 297
  Hydrophobic surface: 394.778  Hydrophilic surface: 156.282
 
 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.