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NCID-ZINC03869819

 MMsINC code: MMs02381244
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2767 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: 0.0848802  Sterimol/B1: 2.49828  Sterimol/B2: 3.16015  Sterimol/B3: 3.45262
  Sterimol/B4: 3.81118  Sterimol/L: 12.8251 
 
 Surface and Volume Properties
  Accessible surface: 354.772  Positive charged surface: 243.305  Negative charged surface: 111.466  Volume: 153.5
  Hydrophobic surface: 109.205  Hydrophilic surface: 245.567
 
 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


MMs02381245
NCID-ZINC03869819