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PUBCHEM-ZINC04102339

 MMsINC code: MMs03091821
Type: Neutral
Formula: C7H12O6
SMILES:   OC1C(O)C(O)(CC(=O)C1O)CO
InChI:   InChI=1/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 1.06005  SlogP: -3.2347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163461  Sterimol/B1: 2.5689  Sterimol/B2: 3.06787  Sterimol/B3: 3.81416
  Sterimol/B4: 5.74088  Sterimol/L: 10.4574 
 
 Surface and Volume Properties
  Accessible surface: 345.838  Positive charged surface: 244.505  Negative charged surface: 101.333  Volume: 158.75
  Hydrophobic surface: 110.56  Hydrophilic surface: 235.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.