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ALFAAESAR-ZINC02563326

 MMsINC code: MMs00023796
Type: Neutral
Formula: C6H10O2
SMILES:   O(CC#CCOC)C
InChI:   InChI=1/C6H10O2/c1-7-5-3-4-6-8-2/h5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.80406  SlogP: 0.282608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310679  Sterimol/B1: 2.375  Sterimol/B2: 2.37583  Sterimol/B3: 2.41889
  Sterimol/B4: 3.01764  Sterimol/L: 12.5157 
 
 Surface and Volume Properties
  Accessible surface: 337.688  Positive charged surface: 273.653  Negative charged surface: 64.0351  Volume: 126.875
  Hydrophobic surface: 254.016  Hydrophilic surface: 83.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.