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PUBCHEM-ZINC05429018

 MMsINC code: MMs03267722
Type: Neutral
Formula: C9H7NO4
SMILES:   OC(=O)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.65033  SlogP: 1.6926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710665  Sterimol/B1: 2.097  Sterimol/B2: 3.19527  Sterimol/B3: 3.43445
  Sterimol/B4: 4.5615  Sterimol/L: 11.6746 
 
 Surface and Volume Properties
  Accessible surface: 360.753  Positive charged surface: 163.99  Negative charged surface: 196.763  Volume: 165.25
  Hydrophobic surface: 198.548  Hydrophilic surface: 162.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.