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ALFAAESAR-ZINC01697400

 MMsINC code: MMs00021956
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(=O)CC)CCC
InChI:   InChI=1/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.93541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.73682  SlogP: 1.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477379  Sterimol/B1: 2.37511  Sterimol/B2: 2.37578  Sterimol/B3: 2.83684
  Sterimol/B4: 3.00851  Sterimol/L: 12.1281 
 
 Surface and Volume Properties
  Accessible surface: 330.124  Positive charged surface: 240.706  Negative charged surface: 89.4181  Volume: 128.75
  Hydrophobic surface: 243.962  Hydrophilic surface: 86.162
 
 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.