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PUBCHEM-ZINC05351375

 MMsINC code: MMs03245673
Type: Neutral
Formula: C8H18O2
SMILES:   OCC(C(C)(C)C)(CO)C
InChI:   InChI=1/C8H18O2/c1-7(2,3)8(4,5-9)6-10/h9-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3455 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: 0.633924  Sterimol/B1: 2.5987  Sterimol/B2: 2.89961  Sterimol/B3: 4.10888
  Sterimol/B4: 5.16278  Sterimol/L: 9.09988 
 
 Surface and Volume Properties
  Accessible surface: 331.316  Positive charged surface: 257.544  Negative charged surface: 73.7714  Volume: 160.75
  Hydrophobic surface: 194.168  Hydrophilic surface: 137.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.