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ALFAAESAR-ZINC01699898

 MMsINC code: MMs00021977
Type: Neutral
Formula: C12H26O
SMILES:   O(CCCCCC)CCCCCC
InChI:   InChI=1/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.43645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.339 g/mol  logS: -3.88246  SlogP: 4.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196645  Sterimol/B1: 2.11376  Sterimol/B2: 2.37506  Sterimol/B3: 2.3758
  Sterimol/B4: 3.24385  Sterimol/L: 19.6079 
 
 Surface and Volume Properties
  Accessible surface: 511.122  Positive charged surface: 420.671  Negative charged surface: 90.4509  Volume: 235.625
  Hydrophobic surface: 458.031  Hydrophilic surface: 53.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.