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PUBCHEM-ZINC00388766

 MMsINC code: MMs02671158
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(C)(C)C)C(=O)CC(O)C
InChI:   InChI=1/C8H16O3/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.98693  SlogP: 1.099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119526  Sterimol/B1: 2.98762  Sterimol/B2: 3.26819  Sterimol/B3: 3.42932
  Sterimol/B4: 3.85152  Sterimol/L: 12.0514 
 
 Surface and Volume Properties
  Accessible surface: 381.568  Positive charged surface: 274.72  Negative charged surface: 106.848  Volume: 169.875
  Hydrophobic surface: 246.85  Hydrophilic surface: 134.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.