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PUBCHEM-ZINC05581662

 MMsINC code: MMs03313526
Type: Neutral
Formula: C12H14N2O4
SMILES:   OC(=O)C1N(CCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O4/c15-12(16)11-7-3-4-8-13(11)9-5-1-2-6-10(9)14(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=128.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.85251  SlogP: 2.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303315  Sterimol/B1: 2.51217  Sterimol/B2: 3.50956  Sterimol/B3: 5.86266
  Sterimol/B4: 6.73582  Sterimol/L: 11.9402 
 
 Surface and Volume Properties
  Accessible surface: 425.015  Positive charged surface: 252.431  Negative charged surface: 172.584  Volume: 222.75
  Hydrophobic surface: 287.26  Hydrophilic surface: 137.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03313527
PUBCHEM-ZINC05581662