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NCID-ZINC04691987

 MMsINC code: MMs02393614
Type: Neutral
Formula: C6H13NO6
SMILES:   OC(C(O)C(O)\C=N\O)C(O)CO
InChI:   InChI=1/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+/t3-,4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=80.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.57439  SlogP: -3.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918286  Sterimol/B1: 2.90985  Sterimol/B2: 3.11344  Sterimol/B3: 3.63938
  Sterimol/B4: 3.81454  Sterimol/L: 13.5501 
 
 Surface and Volume Properties
  Accessible surface: 380.88  Positive charged surface: 260.373  Negative charged surface: 120.507  Volume: 166.5
  Hydrophobic surface: 103.118  Hydrophilic surface: 277.762
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.