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ALFAAESAR-ZINC02569877

 MMsINC code: MMs00023922
Type: Neutral
Formula: C6H14O2
SMILES:   OCC(CCC)CO
InChI:   InChI=1/C6H14O2/c1-2-3-6(4-7)5-8/h6-8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.61944  SlogP: 0.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123381  Sterimol/B1: 2.69366  Sterimol/B2: 3.0186  Sterimol/B3: 4.06434
  Sterimol/B4: 4.23886  Sterimol/L: 9.66008 
 
 Surface and Volume Properties
  Accessible surface: 323.188  Positive charged surface: 261.163  Negative charged surface: 62.0245  Volume: 133.5
  Hydrophobic surface: 203.593  Hydrophilic surface: 119.595
 
 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.