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PUBCHEM-ZINC05352381

 MMsINC code: MMs03245839
Type: Neutral
Formula: C6H14O
SMILES:   O(CC(C)(C)C)C
InChI:   InChI=1/C6H14O/c1-6(2,3)5-7-4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.6657  SlogP: 1.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314097  Sterimol/B1: 2.33956  Sterimol/B2: 2.36291  Sterimol/B3: 4.08629
  Sterimol/B4: 4.88553  Sterimol/L: 9.40028 
 
 Surface and Volume Properties
  Accessible surface: 308.301  Positive charged surface: 250.72  Negative charged surface: 57.581  Volume: 127.375
  Hydrophobic surface: 250.72  Hydrophilic surface: 57.581
 
 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.