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CHEMBRIDGE-ZINC01139717

 MMsINC code: MMs00669422
Type: Neutral
Formula: C17H14N2O7
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)COc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H14N2O7/c1-23-14-7-10-11(8-15(14)24-2)18-16(26-17(10)20)9-25-13-6-4-3-5-12(13)19(21)22/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.306 g/mol  logS: -5.48297  SlogP: 2.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00983974  Sterimol/B1: 2.40352  Sterimol/B2: 2.85896  Sterimol/B3: 4.22827
  Sterimol/B4: 7.03011  Sterimol/L: 18.0604 
 
 Surface and Volume Properties
  Accessible surface: 580.904  Positive charged surface: 364.835  Negative charged surface: 216.07  Volume: 303.25
  Hydrophobic surface: 419.891  Hydrophilic surface: 161.013
 
 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.