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ALFAAESAR-ZINC01684719

 MMsINC code: MMs00021826
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)CCCCC)CCC
InChI:   InChI=1/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.83486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.28248  SlogP: 2.5199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280555  Sterimol/B1: 2.37498  Sterimol/B2: 2.3757  Sterimol/B3: 2.57327
  Sterimol/B4: 3.28739  Sterimol/L: 15.8261 
 
 Surface and Volume Properties
  Accessible surface: 418.688  Positive charged surface: 323.163  Negative charged surface: 95.5252  Volume: 181.875
  Hydrophobic surface: 334.099  Hydrophilic surface: 84.589
 
 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.