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ALFAAESAR-ZINC01596797

 MMsINC code: MMs00021452
Type: Neutral
Formula: C10H14O2
SMILES:   OC(C#CC#CC(O)(C)C)(C)C
InChI:   InChI=1/C10H14O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.35078  SlogP: 0.535016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712681  Sterimol/B1: 2.11335  Sterimol/B2: 2.94622  Sterimol/B3: 3.62413
  Sterimol/B4: 4.65821  Sterimol/L: 12.9565 
 
 Surface and Volume Properties
  Accessible surface: 426.723  Positive charged surface: 251.35  Negative charged surface: 124.856  Volume: 185.375
  Hydrophobic surface: 254.352  Hydrophilic surface: 172.371
 
 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.