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PUBCHEM-ZINC06491028

 MMsINC code: MMs03764672
Type: Neutral
Formula: C6H12O2
SMILES:   OC1CC1C(O)(C)C
InChI:   InChI=1/C6H12O2/c1-6(2,8)4-3-5(4)7/h4-5,7-8H,3H2,1-2H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.26682  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316109  Sterimol/B1: 2.45753  Sterimol/B2: 3.00661  Sterimol/B3: 3.71187
  Sterimol/B4: 4.39301  Sterimol/L: 9.39902 
 
 Surface and Volume Properties
  Accessible surface: 300.595  Positive charged surface: 208.49  Negative charged surface: 92.1046  Volume: 124.375
  Hydrophobic surface: 154.6  Hydrophilic surface: 145.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.