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PUBCHEM-ZINC04214407

 MMsINC code: MMs03101959
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(C)(C)C)CC(O)COC
InChI:   InChI=1/C8H18O3/c1-8(2,3)11-6-7(9)5-10-4/h7,9H,5-6H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.65491  SlogP: 0.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994941  Sterimol/B1: 1.99073  Sterimol/B2: 3.27197  Sterimol/B3: 3.57035
  Sterimol/B4: 5.12248  Sterimol/L: 13.1994 
 
 Surface and Volume Properties
  Accessible surface: 400.917  Positive charged surface: 311.386  Negative charged surface: 89.5317  Volume: 177.125
  Hydrophobic surface: 287.147  Hydrophilic surface: 113.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.