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PUBCHEM-ZINC06761381

 MMsINC code: MMs03854702
Type: Ionized
Formula: C8H12NO6-
SMILES:   O1C(CO)C(O)C([O-])C(NC(=O)C)C1=O
InChI:   InChI=1/C8H12NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12H,2H2,1H3,(H,9,11)/q-1/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=54.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.185 g/mol  logS: 0.20862  SlogP: -2.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247248  Sterimol/B1: 2.47314  Sterimol/B2: 3.26274  Sterimol/B3: 5.01363
  Sterimol/B4: 5.94161  Sterimol/L: 11.6881 
 
 Surface and Volume Properties
  Accessible surface: 390.962  Positive charged surface: 231.709  Negative charged surface: 159.253  Volume: 182.25
  Hydrophobic surface: 192.911  Hydrophilic surface: 198.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03854701
PUBCHEM-ZINC06761381