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PUBCHEM-ZINC05131898

 MMsINC code: MMs03206815
Type: Neutral
Formula: C5H7NO6
SMILES:   OC(=O)C(C(N)C(O)=O)C(O)=O
InChI:   InChI=1/C5H7NO6/c6-2(5(11)12)1(3(7)8)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.112 g/mol  logS: 0.9741  SlogP: -1.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129408  Sterimol/B1: 2.56777  Sterimol/B2: 3.2287  Sterimol/B3: 3.92509
  Sterimol/B4: 4.32782  Sterimol/L: 9.3504 
 
 Surface and Volume Properties
  Accessible surface: 321.092  Positive charged surface: 202.85  Negative charged surface: 118.242  Volume: 134
  Hydrophobic surface: 28.2784  Hydrophilic surface: 292.8136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03206816
PUBCHEM-ZINC05131898