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PUBCHEM-ZINC05820701

 MMsINC code: MMs03399674
Type: Neutral
Formula: C8H18O
SMILES:   O(C(C)C)CCCCC
InChI:   InChI=1/C8H18O/c1-4-5-6-7-9-8(2)3/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.84141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.94702  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603821  Sterimol/B1: 2.63134  Sterimol/B2: 3.20906  Sterimol/B3: 3.36351
  Sterimol/B4: 3.72648  Sterimol/L: 13.2387 
 
 Surface and Volume Properties
  Accessible surface: 386.53  Positive charged surface: 301.533  Negative charged surface: 84.9967  Volume: 163.25
  Hydrophobic surface: 315.006  Hydrophilic surface: 71.524
 
 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.