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PUBCHEM-ZINC03650171

 MMsINC code: MMs03033751
Type: Neutral
Formula: C6H11NO6
SMILES:   OC(C(N)C=O)C(O)C(O)C(O)=O
InChI:   InChI=1/C6H11NO6/c7-2(1-8)3(9)4(10)5(11)6(12)13/h1-5,9-11H,7H2,(H,12,13)/t2-,3+,4+,5-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.155 g/mol  logS: 1.29733  SlogP: -3.3201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154784  Sterimol/B1: 2.83488  Sterimol/B2: 3.36021  Sterimol/B3: 3.4324
  Sterimol/B4: 4.07796  Sterimol/L: 11.4183 
 
 Surface and Volume Properties
  Accessible surface: 355.527  Positive charged surface: 223.612  Negative charged surface: 131.915  Volume: 159.5
  Hydrophobic surface: 64.9167  Hydrophilic surface: 290.6103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03033752
PUBCHEM-ZINC03650171