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CHEMBRIDGE-ZINC03870192

 MMsINC code: MMs00755148
Type: Neutral
Formula: C7H12O6
SMILES:   OC1C(O)CC(O)(CC1O)C(O)=O
InChI:   InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4+,5+,7-

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Potential Energy
Epot(MMFF94)=46.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.6714  SlogP: -2.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172073  Sterimol/B1: 2.83568  Sterimol/B2: 2.85778  Sterimol/B3: 3.59633
  Sterimol/B4: 5.51302  Sterimol/L: 10.6224 
 
 Surface and Volume Properties
  Accessible surface: 347.411  Positive charged surface: 230.55  Negative charged surface: 116.861  Volume: 158.25
  Hydrophobic surface: 101.798  Hydrophilic surface: 245.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00755149
CHEMBRIDGE-ZINC03870192