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NCID-ZINC01712639

 MMsINC code: MMs02339362
Type: Neutral
Formula: C10H9NO8
SMILES:   O(C)c1c(C(O)=O)c(C(O)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C10H9NO8/c1-18-5-3-4(11(16)17)6(9(12)13)7(10(14)15)8(5)19-2/h3H,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=69.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.181 g/mol  logS: -2.21467  SlogP: 1.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780062  Sterimol/B1: 2.87781  Sterimol/B2: 3.39506  Sterimol/B3: 5.02203
  Sterimol/B4: 6.31061  Sterimol/L: 11.7839 
 
 Surface and Volume Properties
  Accessible surface: 439.992  Positive charged surface: 262.916  Negative charged surface: 177.076  Volume: 211.25
  Hydrophobic surface: 201.383  Hydrophilic surface: 238.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02339363
NCID-ZINC01712639