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ALFAAESAR-ZINC04521745

 MMsINC code: MMs00024880
Type: Neutral
Formula: C8H14O2
SMILES:   O1C(CCCC1=O)CCC
InChI:   InChI=1/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.47721  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906728  Sterimol/B1: 2.76549  Sterimol/B2: 3.06925  Sterimol/B3: 3.68043
  Sterimol/B4: 4.35071  Sterimol/L: 11.2184 
 
 Surface and Volume Properties
  Accessible surface: 347.49  Positive charged surface: 250.539  Negative charged surface: 96.9506  Volume: 152
  Hydrophobic surface: 265.573  Hydrophilic surface: 81.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.