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CHEMBRIDGE-ZINC04823672

 MMsINC code: MMs00793736
Type: Neutral
Formula: C16H14N2O4
SMILES:   O=C1N(CC(C)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C16H14N2O4/c1-9(2)8-17-15(19)11-5-3-4-10-13(18(21)22)7-6-12(14(10)11)16(17)20/h3-7,9H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -5.33359  SlogP: 3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485094  Sterimol/B1: 2.43284  Sterimol/B2: 3.37645  Sterimol/B3: 4.07724
  Sterimol/B4: 6.28373  Sterimol/L: 14.5518 
 
 Surface and Volume Properties
  Accessible surface: 480.264  Positive charged surface: 244.874  Negative charged surface: 225.421  Volume: 265.5
  Hydrophobic surface: 316.793  Hydrophilic surface: 163.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.