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PUBCHEM-ZINC05760889

 MMsINC code: MMs03374111
Type: Neutral
Formula: C8H16O3
SMILES:   O(C(COC(C)C)C)C(=O)C
InChI:   InChI=1/C8H16O3/c1-6(2)10-5-7(3)11-8(4)9/h6-7H,5H2,1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.13034  SlogP: 1.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101555  Sterimol/B1: 3.14399  Sterimol/B2: 3.26617  Sterimol/B3: 3.55644
  Sterimol/B4: 4.66513  Sterimol/L: 12.0298 
 
 Surface and Volume Properties
  Accessible surface: 399.173  Positive charged surface: 279.391  Negative charged surface: 119.782  Volume: 174.25
  Hydrophobic surface: 294.407  Hydrophilic surface: 104.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.