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ALFAAESAR-ZINC02515951

 MMsINC code: MMs00023345
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)C(C)C)CCC(C)C
InChI:   InChI=1/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.96903  SlogP: 2.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786183  Sterimol/B1: 2.43642  Sterimol/B2: 2.66637  Sterimol/B3: 3.78731
  Sterimol/B4: 4.12812  Sterimol/L: 13.3733 
 
 Surface and Volume Properties
  Accessible surface: 404.262  Positive charged surface: 295.728  Negative charged surface: 108.533  Volume: 179.625
  Hydrophobic surface: 293.054  Hydrophilic surface: 111.208
 
 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.