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PUBCHEM-ZINC03581249

 MMsINC code: MMs03017001
Type: Neutral
Formula: C8H16O2
SMILES:   OC(CCC(=O)CC)(C)C
InChI:   InChI=1/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.66659  SlogP: 1.5166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100065  Sterimol/B1: 2.74918  Sterimol/B2: 3.05123  Sterimol/B3: 3.65749
  Sterimol/B4: 3.85829  Sterimol/L: 12.2599 
 
 Surface and Volume Properties
  Accessible surface: 365.16  Positive charged surface: 260.172  Negative charged surface: 104.987  Volume: 160.875
  Hydrophobic surface: 241.676  Hydrophilic surface: 123.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.