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ALFAAESAR-ZINC01680396

 MMsINC code: MMs00021774
Type: Neutral
Formula: C7H14O2
SMILES:   O(CCCCCC)C=O
InChI:   InChI=1/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.45953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.96963  SlogP: 1.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459422  Sterimol/B1: 2.37497  Sterimol/B2: 2.37571  Sterimol/B3: 2.43545
  Sterimol/B4: 2.91409  Sterimol/L: 13.7009 
 
 Surface and Volume Properties
  Accessible surface: 354.408  Positive charged surface: 264.93  Negative charged surface: 89.4783  Volume: 145
  Hydrophobic surface: 247.043  Hydrophilic surface: 107.365
 
 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.