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PUBCHEM-ZINC00382864

 MMsINC code: MMs02668096
Type: Neutral
Formula: C12H11NO8
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(OC)=O)C(OC)=O
InChI:   InChI=1/C12H11NO8/c1-19-11(15)9(12(16)20-2)21-10(14)7-3-5-8(6-4-7)13(17)18/h3-6,9H,1-2H3

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Potential Energy
Epot(MMFF94)=72.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.219 g/mol  logS: -3.37318  SlogP: 0.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065986  Sterimol/B1: 2.32916  Sterimol/B2: 2.5385  Sterimol/B3: 4.22483
  Sterimol/B4: 7.58151  Sterimol/L: 15.8798 
 
 Surface and Volume Properties
  Accessible surface: 521.027  Positive charged surface: 300.191  Negative charged surface: 220.836  Volume: 243.625
  Hydrophobic surface: 336.729  Hydrophilic surface: 184.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.