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PUBCHEM-ZINC02734900

 MMsINC code: MMs02913228
Type: Neutral
Formula: C13H16N2O4
SMILES:   O(CC(NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)C)C
InChI:   InChI=1/C13H16N2O4/c1-10(9-19-2)14-13(16)8-5-11-3-6-12(7-4-11)15(17)18/h3-8,10H,9H2,1-2H3,(H,14,16)/b8-5+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.29691  SlogP: 1.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024383  Sterimol/B1: 2.2118  Sterimol/B2: 2.51  Sterimol/B3: 4.23282
  Sterimol/B4: 5.83752  Sterimol/L: 17.4081 
 
 Surface and Volume Properties
  Accessible surface: 522.672  Positive charged surface: 307.427  Negative charged surface: 215.245  Volume: 250.5
  Hydrophobic surface: 374.795  Hydrophilic surface: 147.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.