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CHEMBLOCK-ZINC04761449

 MMsINC code: MMs00577707
Type: Ionized
Formula: C10H7NO8-2
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)/p-2

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Potential Energy
Epot(MMFF94)=85.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.165 g/mol  logS: -2.78845  SlogP: -2.1478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342494  Sterimol/B1: 2.54323  Sterimol/B2: 2.84917  Sterimol/B3: 3.31968
  Sterimol/B4: 5.98937  Sterimol/L: 15.1692 
 
 Surface and Volume Properties
  Accessible surface: 461.782  Positive charged surface: 180.654  Negative charged surface: 281.128  Volume: 208.25
  Hydrophobic surface: 173.734  Hydrophilic surface: 288.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs00577706
CHEMBLOCK-ZINC04761449