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CHEMBLOCK-ZINC04761449

 MMsINC code: MMs00577706
Type: Neutral
Formula: C10H9NO8
SMILES:   O(CC(O)=O)c1ccc(OCC(O)=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H9NO8/c12-9(13)4-18-6-1-2-8(19-5-10(14)15)7(3-6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=73.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.181 g/mol  logS: -2.26755  SlogP: 0.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892043  Sterimol/B1: 2.37471  Sterimol/B2: 2.37562  Sterimol/B3: 2.99367
  Sterimol/B4: 6.47929  Sterimol/L: 15.9119 
 
 Surface and Volume Properties
  Accessible surface: 461.644  Positive charged surface: 238.895  Negative charged surface: 222.749  Volume: 210.25
  Hydrophobic surface: 173.005  Hydrophilic surface: 288.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00577707
CHEMBLOCK-ZINC04761449