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PUBCHEM-ZINC05821697

 MMsINC code: MMs03400748
Type: Neutral
Formula: C15H32O2
SMILES:   O(CC(C(C(C(CCCC)C)C)C)C)CCO
InChI:   InChI=1/C15H32O2/c1-6-7-8-12(2)14(4)15(5)13(3)11-17-10-9-16/h12-16H,6-11H2,1-5H3/t12-,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.419 g/mol  logS: -4.89837  SlogP: 3.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945642  Sterimol/B1: 2.45287  Sterimol/B2: 3.45899  Sterimol/B3: 4.10643
  Sterimol/B4: 7.01929  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 539.104  Positive charged surface: 420.131  Negative charged surface: 118.972  Volume: 285
  Hydrophobic surface: 398.638  Hydrophilic surface: 140.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.