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PUBCHEM-ZINC05840020

 MMsINC code: MMs03410224
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(CCC)(CC)C
InChI:   InChI=1/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.74471  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284726  Sterimol/B1: 3.50794  Sterimol/B2: 3.59537  Sterimol/B3: 4.11181
  Sterimol/B4: 4.30637  Sterimol/L: 10.4595 
 
 Surface and Volume Properties
  Accessible surface: 343.471  Positive charged surface: 231.439  Negative charged surface: 112.032  Volume: 159.125
  Hydrophobic surface: 205.524  Hydrophilic surface: 137.947
 
 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


MMs03410225
PUBCHEM-ZINC05840020