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NCID-ZINC01685024

 MMsINC code: MMs02318276
Type: Neutral
Formula: C6H14O
SMILES:   OCCC(C)(C)C
InChI:   InChI=1/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.46264  SlogP: 1.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380924  Sterimol/B1: 2.1395  Sterimol/B2: 2.37999  Sterimol/B3: 3.93231
  Sterimol/B4: 4.8691  Sterimol/L: 9.42763 
 
 Surface and Volume Properties
  Accessible surface: 296.843  Positive charged surface: 215.908  Negative charged surface: 80.9347  Volume: 124.25
  Hydrophobic surface: 188.557  Hydrophilic surface: 108.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.