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PUBCHEM-ZINC02539301

 MMsINC code: MMs02896393
Type: Neutral
Formula: C6H12O
SMILES:   O1CC(CCC1)C
InChI:   InChI=1/C6H12O/c1-6-3-2-4-7-5-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.51602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.6891  SlogP: 1.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195578  Sterimol/B1: 2.71777  Sterimol/B2: 3.07735  Sterimol/B3: 3.34683
  Sterimol/B4: 3.81013  Sterimol/L: 8.82116 
 
 Surface and Volume Properties
  Accessible surface: 282.603  Positive charged surface: 234.078  Negative charged surface: 48.5251  Volume: 116.375
  Hydrophobic surface: 247.914  Hydrophilic surface: 34.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.