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ALFAAESAR-ZINC01690315

 MMsINC code: MMs00021881
Type: Neutral
Formula: C12H26O
SMILES:   OC(CC(CC(C)C)C)CC(C)C
InChI:   InChI=1/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.339 g/mol  logS: -4.0525  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877082  Sterimol/B1: 2.08065  Sterimol/B2: 2.86869  Sterimol/B3: 4.12442
  Sterimol/B4: 4.6933  Sterimol/L: 14.6953 
 
 Surface and Volume Properties
  Accessible surface: 454.934  Positive charged surface: 332.722  Negative charged surface: 122.213  Volume: 228.25
  Hydrophobic surface: 319.269  Hydrophilic surface: 135.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.