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PUBCHEM-ZINC02036888

 MMsINC code: MMs02861495
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(C)(C)C)CCO
InChI:   InChI=1/C6H14O2/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=32.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.51227  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248432  Sterimol/B1: 2.06564  Sterimol/B2: 3.11926  Sterimol/B3: 3.91341
  Sterimol/B4: 4.84973  Sterimol/L: 9.67612 
 
 Surface and Volume Properties
  Accessible surface: 323.512  Positive charged surface: 243.871  Negative charged surface: 79.6405  Volume: 134
  Hydrophobic surface: 211.673  Hydrophilic surface: 111.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.