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PUBCHEM-ZINC04127699

 MMsINC code: MMs03093178
Type: Neutral
Formula: C10H9NO4
SMILES:   O(CC#CCO)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H9NO4/c12-7-3-4-8-15-10-6-2-1-5-9(10)11(13)14/h1-2,5-6,12H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.95119  SlogP: 0.969308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111709  Sterimol/B1: 2.37383  Sterimol/B2: 2.3767  Sterimol/B3: 3.54968
  Sterimol/B4: 5.70326  Sterimol/L: 14.5041 
 
 Surface and Volume Properties
  Accessible surface: 428.013  Positive charged surface: 221.529  Negative charged surface: 206.484  Volume: 187.5
  Hydrophobic surface: 228.422  Hydrophilic surface: 199.591
 
 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.