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PUBCHEM-ZINC05840896

 MMsINC code: MMs03410724
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(C)C)CCC
InChI:   InChI=1/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110264  Sterimol/B1: 2.94975  Sterimol/B2: 2.96563  Sterimol/B3: 3.65493
  Sterimol/B4: 5.04175  Sterimol/L: 10.9257 
 
 Surface and Volume Properties
  Accessible surface: 350.81  Positive charged surface: 250.58  Negative charged surface: 100.231  Volume: 159.375
  Hydrophobic surface: 215.582  Hydrophilic surface: 135.228
 
 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


MMs03410725
PUBCHEM-ZINC05840896