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PUBCHEM-ZINC06293045

 MMsINC code: MMs03660522
Type: Neutral
Formula: C7H12O6
SMILES:   O1C(O)C(O)C(O)C=C1C(O)CO
InChI:   InChI=1/C7H12O6/c8-2-4(10)5-1-3(9)6(11)7(12)13-5/h1,3-4,6-12H,2H2/t3-,4-,6+,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.80036  SlogP: -2.7061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123502  Sterimol/B1: 2.98057  Sterimol/B2: 3.12541  Sterimol/B3: 3.62589
  Sterimol/B4: 5.88423  Sterimol/L: 11.3773 
 
 Surface and Volume Properties
  Accessible surface: 377.351  Positive charged surface: 266.02  Negative charged surface: 111.331  Volume: 161
  Hydrophobic surface: 119.311  Hydrophilic surface: 258.04
 
 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.