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NCID-ZINC01529520

 MMsINC code: MMs02218762
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)CC(O)=O)C(O)CO
InChI:   InChI=1/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=41.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.34186  SlogP: -2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102547  Sterimol/B1: 2.54019  Sterimol/B2: 3.09473  Sterimol/B3: 3.7985
  Sterimol/B4: 3.88861  Sterimol/L: 12.8214 
 
 Surface and Volume Properties
  Accessible surface: 356.165  Positive charged surface: 238.228  Negative charged surface: 117.937  Volume: 152.5
  Hydrophobic surface: 105.879  Hydrophilic surface: 250.286
 
 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


MMs02218763
NCID-ZINC01529520