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PUBCHEM-ZINC06036626

 MMsINC code: MMs03506523
Type: Neutral
Formula: C6H14O3
SMILES:   O(C(CO)C)C(CO)C
InChI:   InChI=1/C6H14O3/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: 0.01748  SlogP: -0.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247324  Sterimol/B1: 2.03757  Sterimol/B2: 2.15148  Sterimol/B3: 4.07551
  Sterimol/B4: 4.7575  Sterimol/L: 9.26974 
 
 Surface and Volume Properties
  Accessible surface: 341.727  Positive charged surface: 270.924  Negative charged surface: 70.8039  Volume: 140.875
  Hydrophobic surface: 203.763  Hydrophilic surface: 137.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.