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ACROSORGANICS-ZINC02558856

 MMsINC code: MMs00014270
Type: Ionized
Formula: C14H17N2O4-
SMILES:   O=C([O-])c1ccc(cc1)C1=[N+]([O-])C(C)(C)C(N1O)(C)C
InChI:   InChI=1/C14H18N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8,19H,1-4H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=90.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.44999  SlogP: 0.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128682  Sterimol/B1: 2.51773  Sterimol/B2: 3.06027  Sterimol/B3: 4.69725
  Sterimol/B4: 6.05023  Sterimol/L: 13.7021 
 
 Surface and Volume Properties
  Accessible surface: 478.14  Positive charged surface: 261.623  Negative charged surface: 216.517  Volume: 259.625
  Hydrophobic surface: 292.298  Hydrophilic surface: 185.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00014269
ACROSORGANICS-ZINC02558856