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ACROSORGANICS-ZINC00109506

 MMsINC code: MMs00004026
Type: Neutral
Formula: C8H14O2
SMILES:   OC(C#CC(O)(C)C)(C)C
InChI:   InChI=1/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.42254  SlogP: 0.531608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153118  Sterimol/B1: 2.1222  Sterimol/B2: 2.94592  Sterimol/B3: 3.62431
  Sterimol/B4: 4.64418  Sterimol/L: 10.471 
 
 Surface and Volume Properties
  Accessible surface: 372.3  Positive charged surface: 248.271  Negative charged surface: 124.029  Volume: 157.875
  Hydrophobic surface: 200.756  Hydrophilic surface: 171.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.