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ALFAAESAR-ZINC02031625

 MMsINC code: MMs00022410
Type: Neutral
Formula: C5H12O
SMILES:   O(CCCC)C
InChI:   InChI=1/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.15 g/mol  logS: -0.77738  SlogP: 1.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757022  Sterimol/B1: 2.37572  Sterimol/B2: 2.37641  Sterimol/B3: 2.40788
  Sterimol/B4: 2.83891  Sterimol/L: 10.7198 
 
 Surface and Volume Properties
  Accessible surface: 293.915  Positive charged surface: 251.405  Negative charged surface: 42.51  Volume: 110
  Hydrophobic surface: 261.201  Hydrophilic surface: 32.714
 
 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.