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PUBCHEM-ZINC00393572

 MMsINC code: MMs02672633
Type: Neutral
Formula: C8H18O2
SMILES:   OCC(C(CC)C)(CO)C
InChI:   InChI=1/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -1.33643  SlogP: 1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299213  Sterimol/B1: 2.97714  Sterimol/B2: 3.90856  Sterimol/B3: 3.97685
  Sterimol/B4: 4.03897  Sterimol/L: 10.4271 
 
 Surface and Volume Properties
  Accessible surface: 342.197  Positive charged surface: 262.96  Negative charged surface: 79.2369  Volume: 165
  Hydrophobic surface: 201.922  Hydrophilic surface: 140.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.