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CHEMBRIDGE-ZINC04016003

 MMsINC code: MMs00759429
Type: Neutral
Formula: C9H9NO6
SMILES:   O(C)c1c(C=O)c(O)cc(OC)c1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO6/c1-15-7-3-6(12)5(4-11)9(16-2)8(7)10(13)14/h3-4,12H,1-2H3

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Potential Energy
Epot(MMFF94)=81.2667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.172 g/mol  logS: -1.92003  SlogP: 1.1301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673766  Sterimol/B1: 2.44911  Sterimol/B2: 3.48192  Sterimol/B3: 4.52403
  Sterimol/B4: 5.34555  Sterimol/L: 11.3928 
 
 Surface and Volume Properties
  Accessible surface: 399.531  Positive charged surface: 258.976  Negative charged surface: 140.555  Volume: 188.5
  Hydrophobic surface: 218.406  Hydrophilic surface: 181.125
 
 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.