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CHEMBRIDGE-ZINC00318413

 MMsINC code: MMs00608160
Type: Neutral
Formula: C9H10N2O4
SMILES:   O(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C9H10N2O4/c1-15-6-9(12)10-7-3-2-4-8(5-7)11(13)14/h2-5H,6H2,1H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=70.8733 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: 0.021772  Sterimol/B1: 2.00639  Sterimol/B2: 3.05366  Sterimol/B3: 4.35361
  Sterimol/B4: 4.39168  Sterimol/L: 14.5728 
 
 Surface and Volume Properties
  Accessible surface: 408.132  Positive charged surface: 239.826  Negative charged surface: 168.307  Volume: 183.5
  Hydrophobic surface: 270.275  Hydrophilic surface: 137.857
 
 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.