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PUBCHEM-ZINC02508087

 MMsINC code: MMs02890706
Type: Neutral
Formula: C8H18O
SMILES:   OC(CCC(C)C)CC
InChI:   InChI=1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.99162  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856451  Sterimol/B1: 2.56091  Sterimol/B2: 3.31528  Sterimol/B3: 3.43483
  Sterimol/B4: 3.54232  Sterimol/L: 12.1621 
 
 Surface and Volume Properties
  Accessible surface: 362.673  Positive charged surface: 272.837  Negative charged surface: 89.8364  Volume: 161.375
  Hydrophobic surface: 262.017  Hydrophilic surface: 100.656
 
 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.