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SIAL-ZINC04557143

 MMsINC code: MMs03922938
Type: Neutral
Formula: C6H12O5
SMILES:   O(C(C(O)C(O)CO)C=O)C
InChI:   InChI=1/C6H12O5/c1-11-5(3-8)6(10)4(9)2-7/h3-7,9-10H,2H2,1H3/t4-,5+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.84189  SlogP: -2.0856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148398  Sterimol/B1: 2.2996  Sterimol/B2: 2.86312  Sterimol/B3: 3.21022
  Sterimol/B4: 5.56068  Sterimol/L: 10.6336 
 
 Surface and Volume Properties
  Accessible surface: 342.295  Positive charged surface: 265.125  Negative charged surface: 77.1698  Volume: 148.75
  Hydrophobic surface: 178.952  Hydrophilic surface: 163.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.