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PUBCHEM-ZINC05925567

 MMsINC code: MMs03446279
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-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9611 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: 0.0719746  Sterimol/B1: 2.3752  Sterimol/B2: 2.85966  Sterimol/B3: 3.04095
  Sterimol/B4: 5.74201  Sterimol/L: 11.5079 
 
 Surface and Volume Properties
  Accessible surface: 366.117  Positive charged surface: 245.851  Negative charged surface: 120.265  Volume: 161.125
  Hydrophobic surface: 222.638  Hydrophilic surface: 143.479
 
 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


MMs03446280
PUBCHEM-ZINC05925567