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PUBCHEM-ZINC06761412

 MMsINC code: MMs03854743
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)=49.1521 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: 0.0946725  Sterimol/B1: 3.70863  Sterimol/B2: 3.78418  Sterimol/B3: 3.79378
  Sterimol/B4: 3.97111  Sterimol/L: 12.4375 
 
 Surface and Volume Properties
  Accessible surface: 395.678  Positive charged surface: 236.324  Negative charged surface: 159.354  Volume: 184.125
  Hydrophobic surface: 192.05  Hydrophilic surface: 203.628
 
 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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MMs03854742
PUBCHEM-ZINC06761412