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PUBCHEM-ZINC05509209

 MMsINC code: MMs03291225
Type: Neutral
Formula: C8H14O2
SMILES:   O1CC(CC1=O)(CC)CC
InChI:   InChI=1/C8H14O2/c1-3-8(4-2)5-7(9)10-6-8/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.66522  SlogP: 1.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321085  Sterimol/B1: 3.07744  Sterimol/B2: 3.27367  Sterimol/B3: 3.50792
  Sterimol/B4: 5.19693  Sterimol/L: 9.75597 
 
 Surface and Volume Properties
  Accessible surface: 318.015  Positive charged surface: 206.157  Negative charged surface: 111.858  Volume: 148.75
  Hydrophobic surface: 211.299  Hydrophilic surface: 106.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.