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APOLLO-ZINC00158325

 MMsINC code: MMs00044839
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(CCO)(C)C)(C)C
InChI:   InChI=1/C8H18O2/c1-7(2,5-6-9)8(3,4)10/h9-10H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.64696  SlogP: 1.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401472  Sterimol/B1: 2.35495  Sterimol/B2: 2.37855  Sterimol/B3: 4.52107
  Sterimol/B4: 4.87273  Sterimol/L: 10.06 
 
 Surface and Volume Properties
  Accessible surface: 339.093  Positive charged surface: 238.68  Negative charged surface: 100.414  Volume: 164.625
  Hydrophobic surface: 184.342  Hydrophilic surface: 154.751
 
 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.