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PUBCHEM-ZINC02516102

 MMsINC code: MMs02891474
Type: Neutral
Formula: C6H12O
SMILES:   O=CC(CC)(C)C
InChI:   InChI=1/C6H12O/c1-4-6(2,3)5-7/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.75098  SlogP: 1.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.517174  Sterimol/B1: 3.15106  Sterimol/B2: 3.28694  Sterimol/B3: 3.51665
  Sterimol/B4: 3.60653  Sterimol/L: 8.67833 
 
 Surface and Volume Properties
  Accessible surface: 282.449  Positive charged surface: 191.619  Negative charged surface: 90.8302  Volume: 118.25
  Hydrophobic surface: 178.141  Hydrophilic surface: 104.308
 
 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.