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NCID-ZINC04773720

 MMsINC code: MMs02403441
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(C)c1ccc(OC)cc1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N2O4/c1-19-12-7-8-14(20-2)13(9-12)15-10-3-5-11(6-4-10)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.89619  SlogP: 3.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453314  Sterimol/B1: 2.53206  Sterimol/B2: 2.53504  Sterimol/B3: 3.38673
  Sterimol/B4: 9.27498  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 495.459  Positive charged surface: 310.171  Negative charged surface: 185.288  Volume: 249.25
  Hydrophobic surface: 382.805  Hydrophilic surface: 112.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.