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PUBCHEM-ZINC03650478

 MMsINC code: MMs03033853
Type: Neutral
Formula: C7H14O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)C
InChI:   InChI=1/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3/t4-,5-,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.183 g/mol  logS: 1.08345  SlogP: -2.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11703  Sterimol/B1: 2.2396  Sterimol/B2: 3.13183  Sterimol/B3: 3.72612
  Sterimol/B4: 4.76275  Sterimol/L: 12.1949 
 
 Surface and Volume Properties
  Accessible surface: 374.765  Positive charged surface: 242.695  Negative charged surface: 132.07  Volume: 172.875
  Hydrophobic surface: 149.812  Hydrophilic surface: 224.953
 
 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.