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PUBCHEM-ZINC06251981

 MMsINC code: MMs03639378
Type: Neutral
Formula: C12H16N2O5
SMILES:   OC(C(O)CO)C(O)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C12H16N2O5/c15-7-10(17)11(18)9(16)6-13-14-12(19)8-4-2-1-3-5-8/h1-6,9-11,15-18H,7H2,(H,14,19)/b13-6+/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.96009  SlogP: -1.5228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302272  Sterimol/B1: 2.87012  Sterimol/B2: 3.44123  Sterimol/B3: 3.979
  Sterimol/B4: 4.38941  Sterimol/L: 17.6686 
 
 Surface and Volume Properties
  Accessible surface: 504.818  Positive charged surface: 314.29  Negative charged surface: 190.528  Volume: 244
  Hydrophobic surface: 281.808  Hydrophilic surface: 223.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.