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ACROSORGANICS-ZINC01850912

 MMsINC code: MMs00012138
Type: Neutral
Formula: C6H14O
SMILES:   O(C(CC)(C)C)C
InChI:   InChI=1/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.91658  SlogP: 1.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35257  Sterimol/B1: 2.62891  Sterimol/B2: 2.72811  Sterimol/B3: 3.84612
  Sterimol/B4: 4.48123  Sterimol/L: 8.83525 
 
 Surface and Volume Properties
  Accessible surface: 290.431  Positive charged surface: 227.906  Negative charged surface: 62.5247  Volume: 124.375
  Hydrophobic surface: 233.567  Hydrophilic surface: 56.864
 
 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.