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PUBCHEM-ZINC03639323

 MMsINC code: MMs03030801
Type: Neutral
Formula: C6H14O2
SMILES:   OCC(C(C)C)CO
InChI:   InChI=1/C6H14O2/c1-5(2)6(3-7)4-8/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.61944  SlogP: 0.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385683  Sterimol/B1: 1.969  Sterimol/B2: 2.47744  Sterimol/B3: 4.62506
  Sterimol/B4: 5.09099  Sterimol/L: 8.58651 
 
 Surface and Volume Properties
  Accessible surface: 307.007  Positive charged surface: 246.235  Negative charged surface: 60.7715  Volume: 129.5
  Hydrophobic surface: 182.164  Hydrophilic surface: 124.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.