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PUBCHEM-ZINC05194994

 MMsINC code: MMs03222846
Type: Neutral
Formula: C10H11NO3
SMILES:   O(CC(C)=C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H11NO3/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6H,1,7H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -2.73867  SlogP: 2.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157642  Sterimol/B1: 2.37568  Sterimol/B2: 2.51259  Sterimol/B3: 3.65474
  Sterimol/B4: 5.66916  Sterimol/L: 12.3173 
 
 Surface and Volume Properties
  Accessible surface: 391.266  Positive charged surface: 195.879  Negative charged surface: 195.388  Volume: 183.625
  Hydrophobic surface: 277.433  Hydrophilic surface: 113.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.