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CHEMBRIDGE-ZINC04342204

 MMsINC code: MMs00768551
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H10N2O4/c1-15-6-9(12)10-7-2-4-8(5-3-7)11(13)14/h2-5H,6H2,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=73.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.51984  SlogP: 1.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198991  Sterimol/B1: 2.08955  Sterimol/B2: 2.97726  Sterimol/B3: 3.25561
  Sterimol/B4: 4.40827  Sterimol/L: 14.7325 
 
 Surface and Volume Properties
  Accessible surface: 414.002  Positive charged surface: 245.061  Negative charged surface: 168.941  Volume: 183.125
  Hydrophobic surface: 272.711  Hydrophilic surface: 141.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.