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PUBCHEM-ZINC02164956

 MMsINC code: MMs02878534
Type: Tautomer
Formula: C16H14N2O4
SMILES:   O=C(\C(=C(/O)\Nc1ccccc1)\C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H14N2O4/c1-11(16(20)17-13-5-3-2-4-6-13)15(19)12-7-9-14(10-8-12)18(21)22/h2-10,17,20H,1H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.32363  SlogP: 3.6791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603812  Sterimol/B1: 2.17261  Sterimol/B2: 2.81495  Sterimol/B3: 3.88095
  Sterimol/B4: 7.17914  Sterimol/L: 16.4771 
 
 Surface and Volume Properties
  Accessible surface: 521.356  Positive charged surface: 247.88  Negative charged surface: 273.476  Volume: 272.5
  Hydrophobic surface: 371.075  Hydrophilic surface: 150.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02878533
PUBCHEM-ZINC02164956