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PUBCHEM-ZINC04520906

 MMsINC code: MMs03127626
Type: Neutral
Formula: C11H14N2O3
SMILES:   OCC1N(CCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H14N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,1-2,7-8H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=129.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.45236  SlogP: 1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843951  Sterimol/B1: 3.02349  Sterimol/B2: 3.30072  Sterimol/B3: 3.3579
  Sterimol/B4: 4.92649  Sterimol/L: 12.5229 
 
 Surface and Volume Properties
  Accessible surface: 413.585  Positive charged surface: 248.904  Negative charged surface: 164.681  Volume: 204.375
  Hydrophobic surface: 280.204  Hydrophilic surface: 133.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.