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PUBCHEM-ZINC03080650

 MMsINC code: MMs02990942
Type: Neutral
Formula: C13H18N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)C(C([N+](=O)[O-])(C)C)(CC)C
InChI:   InChI=1/C13H18N2O4/c1-5-13(4,12(2,3)15(18)19)10-6-8-11(9-7-10)14(16)17/h6-9H,5H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=229.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -4.54403  SlogP: 3.3178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265901  Sterimol/B1: 2.25509  Sterimol/B2: 2.50341  Sterimol/B3: 5.76206
  Sterimol/B4: 5.85597  Sterimol/L: 12.5537 
 
 Surface and Volume Properties
  Accessible surface: 426.132  Positive charged surface: 198.937  Negative charged surface: 227.195  Volume: 240.5
  Hydrophobic surface: 237.845  Hydrophilic surface: 188.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.