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PUBCHEM-ZINC06467971

 MMsINC code: MMs03749630
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(C)(C)C)C(CO)C
InChI:   InChI=1/C8H18O2/c1-6(5-9)7(10)8(2,3)4/h6-7,9-10H,5H2,1-4H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=64.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.52152  SlogP: 1.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277573  Sterimol/B1: 2.03534  Sterimol/B2: 2.92674  Sterimol/B3: 3.96259
  Sterimol/B4: 5.12243  Sterimol/L: 10.5705 
 
 Surface and Volume Properties
  Accessible surface: 342.684  Positive charged surface: 243.83  Negative charged surface: 98.8535  Volume: 163.125
  Hydrophobic surface: 199.507  Hydrophilic surface: 143.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.