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PUBCHEM-ZINC05610208

 MMsINC code: MMs03323444
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-/m0/s1

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Potential Energy
Epot(MMFF94)=22.8733 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: 0.231607  Sterimol/B1: 2.46707  Sterimol/B2: 2.8591  Sterimol/B3: 5.28661
  Sterimol/B4: 7.13316  Sterimol/L: 11.5553 
 
 Surface and Volume Properties
  Accessible surface: 417.964  Positive charged surface: 224.343  Negative charged surface: 193.62  Volume: 204.25
  Hydrophobic surface: 217.004  Hydrophilic surface: 200.96
 
 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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Parent related molecule:


MMs03323443
PUBCHEM-ZINC05610208