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ALFAAESAR-ZINC02034583

 MMsINC code: MMs00022432
Type: Neutral
Formula: C6H12O
SMILES:   O1CCCCCC1
InChI:   InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.6891  SlogP: 1.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358919  Sterimol/B1: 2.38791  Sterimol/B2: 2.82552  Sterimol/B3: 3.08961
  Sterimol/B4: 4.95474  Sterimol/L: 7.95611 
 
 Surface and Volume Properties
  Accessible surface: 270.776  Positive charged surface: 221.784  Negative charged surface: 48.9924  Volume: 114.75
  Hydrophobic surface: 257.353  Hydrophilic surface: 13.423
 
 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.