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PUBCHEM-ZINC02042933

 MMsINC code: MMs02863834
Type: Neutral
Formula: C8H18O
SMILES:   OCC(CCCCC)C
InChI:   InChI=1/C8H18O/c1-3-4-5-6-8(2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.17963  SlogP: 2.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673416  Sterimol/B1: 2.71802  Sterimol/B2: 3.05987  Sterimol/B3: 3.06883
  Sterimol/B4: 3.80732  Sterimol/L: 13.1098 
 
 Surface and Volume Properties
  Accessible surface: 368.029  Positive charged surface: 293.626  Negative charged surface: 74.4032  Volume: 161.5
  Hydrophobic surface: 276.343  Hydrophilic surface: 91.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.