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CHEMBRIDGE-ZINC04755526

 MMsINC code: MMs00785011
Type: Neutral
Formula: C11H12N2O3
SMILES:   O=C1CCN(CC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O3/c14-9-5-7-12(8-6-9)10-3-1-2-4-11(10)13(15)16/h1-4H,5-8H2

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Potential Energy
Epot(MMFF94)=97.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.34655  SlogP: 1.7641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182898  Sterimol/B1: 2.50564  Sterimol/B2: 3.56926  Sterimol/B3: 3.64925
  Sterimol/B4: 6.7452  Sterimol/L: 12.2427 
 
 Surface and Volume Properties
  Accessible surface: 400.484  Positive charged surface: 219.86  Negative charged surface: 180.625  Volume: 200.25
  Hydrophobic surface: 281.59  Hydrophilic surface: 118.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.