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ACROSORGANICS-ZINC01587719

 MMsINC code: MMs00009621
Type: Neutral
Formula: C6H14O
SMILES:   OC(C(C)(C)C)C
InChI:   InChI=1/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -0.64773  SlogP: 1.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.49779  Sterimol/B1: 3.06924  Sterimol/B2: 3.12937  Sterimol/B3: 3.54508
  Sterimol/B4: 4.05128  Sterimol/L: 8.44662 
 
 Surface and Volume Properties
  Accessible surface: 291.103  Positive charged surface: 206.14  Negative charged surface: 84.9628  Volume: 123.875
  Hydrophobic surface: 177.539  Hydrophilic surface: 113.564
 
 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.