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PUBCHEM-ZINC05157152

 MMsINC code: MMs03213603
Type: Neutral
Formula: C7H12O6
SMILES:   O1C2COCC1(O)C(O)C(O)C2O
InChI:   InChI=1/C7H12O6/c8-4-3-1-12-2-7(11,13-3)6(10)5(4)9/h3-6,8-11H,1-2H2/t3-,4-,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.5807  SlogP: -2.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.513164  Sterimol/B1: 2.3549  Sterimol/B2: 3.16955  Sterimol/B3: 3.66505
  Sterimol/B4: 6.24509  Sterimol/L: 8.24611 
 
 Surface and Volume Properties
  Accessible surface: 330.23  Positive charged surface: 261.335  Negative charged surface: 68.8957  Volume: 154.125
  Hydrophobic surface: 149.302  Hydrophilic surface: 180.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.