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PUBCHEM-ZINC05922858

 MMsINC code: MMs03444766
Type: Neutral
Formula: C8H14O3
SMILES:   OC(=O)C(CCC(=O)C)CC
InChI:   InChI=1/C8H14O3/c1-3-7(8(10)11)5-4-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.60769  SlogP: 1.4664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0902223  Sterimol/B1: 2.05373  Sterimol/B2: 2.57123  Sterimol/B3: 3.19464
  Sterimol/B4: 6.60695  Sterimol/L: 10.9282 
 
 Surface and Volume Properties
  Accessible surface: 369.981  Positive charged surface: 244.79  Negative charged surface: 125.19  Volume: 163.125
  Hydrophobic surface: 227.342  Hydrophilic surface: 142.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03444767
PUBCHEM-ZINC05922858