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NCID-ZINC01714476

 MMsINC code: MMs02340621
Type: Neutral
Formula: C10H9NO6
SMILES:   O(C(=O)C)c1cc([N+](=O)[O-])ccc1OC(=O)C
InChI:   InChI=1/C10H9NO6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.183 g/mol  logS: -2.88215  SlogP: 1.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767122  Sterimol/B1: 2.53167  Sterimol/B2: 3.03901  Sterimol/B3: 3.55836
  Sterimol/B4: 7.54485  Sterimol/L: 12.1785 
 
 Surface and Volume Properties
  Accessible surface: 437.329  Positive charged surface: 198.846  Negative charged surface: 238.483  Volume: 199.75
  Hydrophobic surface: 282.783  Hydrophilic surface: 154.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.