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NCID-ZINC05341168

 MMsINC code: MMs02453511
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)C(O)CO)(C(O)=O)C
InChI:   InChI=1/C6H12O6/c1-6(12,5(10)11)4(9)3(8)2-7/h3-4,7-9,12H,2H2,1H3,(H,10,11)/t3-,4+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=52.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 0.89657  SlogP: -2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220906  Sterimol/B1: 2.57243  Sterimol/B2: 2.60514  Sterimol/B3: 3.82164
  Sterimol/B4: 5.28704  Sterimol/L: 10.5181 
 
 Surface and Volume Properties
  Accessible surface: 340.686  Positive charged surface: 222.379  Negative charged surface: 118.307  Volume: 153.625
  Hydrophobic surface: 106.686  Hydrophilic surface: 234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02453512
NCID-ZINC05341168