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CHEMBLOCK-ZINC00074595

 MMsINC code: MMs00493991
Type: Tautomer
Formula: C11H7NO5
SMILES:   O=C\1c2c(ccc([N+](=O)[O-])c2)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C11H7NO5/c1-5(13)9-10(14)7-3-2-6(12(16)17)4-8(7)11(9)15/h2-4,13H,1H3/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.179 g/mol  logS: -3.13062  SlogP: 1.8058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00733712  Sterimol/B1: 2.09973  Sterimol/B2: 2.51241  Sterimol/B3: 2.9608
  Sterimol/B4: 5.45627  Sterimol/L: 13.3748 
 
 Surface and Volume Properties
  Accessible surface: 400.068  Positive charged surface: 171.605  Negative charged surface: 228.464  Volume: 192.375
  Hydrophobic surface: 208.71  Hydrophilic surface: 191.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00493988
CHEMBLOCK-ZINC00074595