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PUBCHEM-ZINC05167285

 MMsINC code: MMs03219522
Type: Neutral
Formula: C8H14N2O6
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C(=O)N
InChI:   InChI=1/C8H14N2O6/c1-3(12)10-4(2-11)5(13)6(14)7(15)8(9)16/h2,4-7,13-15H,1H3,(H2,9,16)(H,10,12)/t4-,5+,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.208 g/mol  logS: 0.52604  SlogP: -3.742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141127  Sterimol/B1: 2.25086  Sterimol/B2: 3.24811  Sterimol/B3: 3.62499
  Sterimol/B4: 6.7883  Sterimol/L: 11.6782 
 
 Surface and Volume Properties
  Accessible surface: 418.791  Positive charged surface: 254.082  Negative charged surface: 164.709  Volume: 199.875
  Hydrophobic surface: 134.645  Hydrophilic surface: 284.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.