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PUBCHEM-ZINC05922982

 MMsINC code: MMs03444845
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(CC)CO)CC(O)CC
InChI:   InChI=1/C8H18O3/c1-3-7(10)6-11-8(4-2)5-9/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.38606  SlogP: 0.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884795  Sterimol/B1: 2.09072  Sterimol/B2: 2.82437  Sterimol/B3: 2.95434
  Sterimol/B4: 6.37732  Sterimol/L: 12.0554 
 
 Surface and Volume Properties
  Accessible surface: 396.039  Positive charged surface: 309.693  Negative charged surface: 86.3461  Volume: 176.125
  Hydrophobic surface: 266.331  Hydrophilic surface: 129.708
 
 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.