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PUBCHEM-ZINC06468885

 MMsINC code: MMs03750473
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(C)(C)C)C(CO)C
InChI:   InChI=1/C8H18O2/c1-6(5-9)7(10)8(2,3)4/h6-7,9-10H,5H2,1-4H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.52152  SlogP: 1.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288171  Sterimol/B1: 1.969  Sterimol/B2: 3.19749  Sterimol/B3: 3.99852
  Sterimol/B4: 4.68936  Sterimol/L: 10.6326 
 
 Surface and Volume Properties
  Accessible surface: 338.212  Positive charged surface: 242.178  Negative charged surface: 96.034  Volume: 161.125
  Hydrophobic surface: 197.363  Hydrophilic surface: 140.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.