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PUBCHEM-ZINC00394046

 MMsINC code: MMs02672658
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(O)C(C)(C)C)(C)C
InChI:   InChI=1/C8H18O2/c1-7(2,3)6(9)8(4,5)10/h6,9-10H,1-5H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.7724  SlogP: 1.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381523  Sterimol/B1: 2.2903  Sterimol/B2: 2.62284  Sterimol/B3: 4.12922
  Sterimol/B4: 4.85202  Sterimol/L: 9.66177 
 
 Surface and Volume Properties
  Accessible surface: 331.893  Positive charged surface: 233.117  Negative charged surface: 98.7763  Volume: 160.5
  Hydrophobic surface: 199.384  Hydrophilic surface: 132.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.