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CHEMBRIDGE-ZINC00476376

 MMsINC code: MMs00629348
Type: Neutral
Formula: C9H9FN2O4
SMILES:   Fc1ccc(NC(OCC)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9FN2O4/c1-2-16-9(13)11-6-3-4-7(10)8(5-6)12(14)15/h3-5H,2H2,1H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.179 g/mol  logS: -3.07621  SlogP: 2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212692  Sterimol/B1: 2.58224  Sterimol/B2: 2.793  Sterimol/B3: 3.90644
  Sterimol/B4: 4.81567  Sterimol/L: 14.7232 
 
 Surface and Volume Properties
  Accessible surface: 420.892  Positive charged surface: 222.809  Negative charged surface: 198.083  Volume: 188
  Hydrophobic surface: 256.482  Hydrophilic surface: 164.41
 
 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.