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PUBCHEM-ZINC02044232

 MMsINC code: MMs02864307
Type: Neutral
Formula: C8H16O3
SMILES:   OC(C(C)(C)C)(CC(O)=O)C
InChI:   InChI=1/C8H16O3/c1-7(2,3)8(4,11)5-6(9)10/h11H,5H2,1-4H3,(H,9,10)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.52549  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316068  Sterimol/B1: 1.98697  Sterimol/B2: 3.71978  Sterimol/B3: 3.86187
  Sterimol/B4: 5.12937  Sterimol/L: 10.6035 
 
 Surface and Volume Properties
  Accessible surface: 339.874  Positive charged surface: 215.348  Negative charged surface: 124.526  Volume: 164.875
  Hydrophobic surface: 156.908  Hydrophilic surface: 182.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02864308
PUBCHEM-ZINC02044232