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PUBCHEM-ZINC05610217

 MMsINC code: MMs03323446
Type: Ionized
Formula: C10H12N2O4-2
SMILES:   O=C([O-])C(n1cc(nc1CC)C)CC(=O)[O-]
InChI:   InChI=1/C10H14N2O4/c1-3-8-11-6(2)5-12(8)7(10(15)16)4-9(13)14/h5,7H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.78506  SlogP: -1.71961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216241  Sterimol/B1: 2.45985  Sterimol/B2: 3.54492  Sterimol/B3: 4.06818
  Sterimol/B4: 7.08549  Sterimol/L: 11.6855 
 
 Surface and Volume Properties
  Accessible surface: 420.404  Positive charged surface: 228.003  Negative charged surface: 192.401  Volume: 203.375
  Hydrophobic surface: 220.878  Hydrophilic surface: 199.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03323445
PUBCHEM-ZINC05610217