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PUBCHEM-ZINC05131999

 MMsINC code: MMs03206942
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)CO)(C(O)C=O)CO
InChI:   InChI=1/C6H12O6/c7-1-4(10)6(12,3-9)5(11)2-8/h1,4-5,8-12H,2-3H2/t4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.38961  SlogP: -3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242457  Sterimol/B1: 2.96164  Sterimol/B2: 3.75728  Sterimol/B3: 3.7577
  Sterimol/B4: 4.12357  Sterimol/L: 10.8155 
 
 Surface and Volume Properties
  Accessible surface: 338.167  Positive charged surface: 234.02  Negative charged surface: 104.147  Volume: 152.125
  Hydrophobic surface: 100.698  Hydrophilic surface: 237.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.