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NCID-ZINC04353792

 MMsINC code: MMs02383969
Type: Tautomer
Formula: C10H9NO4
SMILES:   O=C(CC(=O)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-4,6H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -2.70065  SlogP: 1.7566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132719  Sterimol/B1: 2.37509  Sterimol/B2: 2.37556  Sterimol/B3: 4.23862
  Sterimol/B4: 4.40503  Sterimol/L: 13.7107 
 
 Surface and Volume Properties
  Accessible surface: 400.183  Positive charged surface: 187.602  Negative charged surface: 212.581  Volume: 181.75
  Hydrophobic surface: 250.825  Hydrophilic surface: 149.358
 
 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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Parent related molecule:


MMs02383968
NCID-ZINC04353792