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PUBCHEM-ZINC05161700

 MMsINC code: MMs03217157
Type: Neutral
Formula: C10H13FN2O4
SMILES:   Fc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
InChI:   InChI=1/C10H13FN2O4/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15/h1-2,7,14-15H,3-6H2

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Potential Energy
Epot(MMFF94)=76.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.222 g/mol  logS: -1.99242  SlogP: 0.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175635  Sterimol/B1: 2.72164  Sterimol/B2: 2.76621  Sterimol/B3: 4.38241
  Sterimol/B4: 6.36586  Sterimol/L: 11.5608 
 
 Surface and Volume Properties
  Accessible surface: 424.802  Positive charged surface: 264.924  Negative charged surface: 159.878  Volume: 208.625
  Hydrophobic surface: 244.417  Hydrophilic surface: 180.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.