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ACROSORGANICS-ZINC00895069

 MMsINC code: MMs00008126
Type: Neutral
Formula: C6H12O
SMILES:   OC1CCCCC1
InChI:   InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.02346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.85914  SlogP: 1.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262912  Sterimol/B1: 2.73909  Sterimol/B2: 2.93389  Sterimol/B3: 3.33747
  Sterimol/B4: 4.31282  Sterimol/L: 8.60723 
 
 Surface and Volume Properties
  Accessible surface: 277.286  Positive charged surface: 218.34  Negative charged surface: 58.9467  Volume: 113.375
  Hydrophobic surface: 228.301  Hydrophilic surface: 48.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.