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PUBCHEM-ZINC05454665

 MMsINC code: MMs03274022
Type: Neutral
Formula: C6H12O2
SMILES:   O1CC(O)CC1(C)C
InChI:   InChI=1/C6H12O2/c1-6(2)3-5(7)4-8-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.53567  SlogP: 0.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288432  Sterimol/B1: 2.22023  Sterimol/B2: 2.88505  Sterimol/B3: 3.69503
  Sterimol/B4: 4.75752  Sterimol/L: 8.89308 
 
 Surface and Volume Properties
  Accessible surface: 297.927  Positive charged surface: 221.789  Negative charged surface: 76.1383  Volume: 124.75
  Hydrophobic surface: 196.52  Hydrophilic surface: 101.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.