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PUBCHEM-ZINC01853446

 MMsINC code: MMs02827037
Type: Neutral
Formula: C6H14O
SMILES:   OCC(C(C)C)C
InChI:   InChI=1/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.14919  SlogP: 1.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177728  Sterimol/B1: 2.13883  Sterimol/B2: 2.84313  Sterimol/B3: 2.95647
  Sterimol/B4: 5.45553  Sterimol/L: 9.25932 
 
 Surface and Volume Properties
  Accessible surface: 294.875  Positive charged surface: 220.876  Negative charged surface: 73.9993  Volume: 123.75
  Hydrophobic surface: 187.787  Hydrophilic surface: 107.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.