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CHEMBLOCK-ZINC00074595

 MMsINC code: MMs00493992
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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Potential Energy
Epot(MMFF94)=70.0995 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: 0.00715922  Sterimol/B1: 2.37477  Sterimol/B2: 2.37562  Sterimol/B3: 3.64412
  Sterimol/B4: 4.85956  Sterimol/L: 13.2933 
 
 Surface and Volume Properties
  Accessible surface: 399.54  Positive charged surface: 171.073  Negative charged surface: 228.467  Volume: 189.875
  Hydrophobic surface: 208.527  Hydrophilic surface: 191.013
 
 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