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ALFAAESAR-ZINC05226469

 MMsINC code: MMs00025565
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(CC(O)C)(C)C)C
InChI:   InChI=1/C7H16O2/c1-6(8)5-7(2,3)9-4/h6,8H,5H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.71404  SlogP: 1.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218907  Sterimol/B1: 2.98877  Sterimol/B2: 3.56609  Sterimol/B3: 3.78305
  Sterimol/B4: 3.88414  Sterimol/L: 9.86163 
 
 Surface and Volume Properties
  Accessible surface: 335.704  Positive charged surface: 266.001  Negative charged surface: 69.7029  Volume: 149.625
  Hydrophobic surface: 240.475  Hydrophilic surface: 95.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.