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PUBCHEM-ZINC00265791

 MMsINC code: MMs02648051
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(c1cc(N)cc([N+](=O)[O-])c1)c1ccc(OCC)cc1
InChI:   InChI=1/C14H14N2O4/c1-2-19-12-3-5-13(6-4-12)20-14-8-10(15)7-11(9-14)16(17)18/h3-9H,2,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -4.05629  SlogP: 3.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793753  Sterimol/B1: 2.52476  Sterimol/B2: 4.63249  Sterimol/B3: 5.26699
  Sterimol/B4: 5.37239  Sterimol/L: 15.9472 
 
 Surface and Volume Properties
  Accessible surface: 508.149  Positive charged surface: 290.177  Negative charged surface: 217.972  Volume: 251.875
  Hydrophobic surface: 334.077  Hydrophilic surface: 174.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.