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CHEMBRIDGE-ZINC04700453

 MMsINC code: MMs00777839
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)CC
InChI:   InChI=1/C11H14N2O4/c1-3-17-7-11(14)12-10-6-9(13(15)16)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -3.00752  SlogP: 1.87822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228957  Sterimol/B1: 2.54636  Sterimol/B2: 3.18441  Sterimol/B3: 4.7147
  Sterimol/B4: 5.49655  Sterimol/L: 14.539 
 
 Surface and Volume Properties
  Accessible surface: 470.032  Positive charged surface: 276.737  Negative charged surface: 193.295  Volume: 218.25
  Hydrophobic surface: 320.82  Hydrophilic surface: 149.212
 
 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.