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ALFAAESAR-ZINC00391230

 MMsINC code: MMs00020871
Type: Neutral
Formula: C6H14O2
SMILES:   OCCC(CCO)C
InChI:   InChI=1/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.30599  SlogP: 0.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103844  Sterimol/B1: 1.99046  Sterimol/B2: 2.61755  Sterimol/B3: 3.14496
  Sterimol/B4: 4.70527  Sterimol/L: 11.5965 
 
 Surface and Volume Properties
  Accessible surface: 323.543  Positive charged surface: 253.322  Negative charged surface: 70.2206  Volume: 132.5
  Hydrophobic surface: 196.187  Hydrophilic surface: 127.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.