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PUBCHEM-ZINC05820909

 MMsINC code: MMs03399922
Type: Neutral
Formula: C11H20O
SMILES:   O=C1CCCCC1CCCCC
InChI:   InChI=1/C11H20O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.01598  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604725  Sterimol/B1: 2.75502  Sterimol/B2: 3.12357  Sterimol/B3: 3.87034
  Sterimol/B4: 3.90557  Sterimol/L: 13.7688 
 
 Surface and Volume Properties
  Accessible surface: 408.846  Positive charged surface: 316.319  Negative charged surface: 92.5267  Volume: 196.375
  Hydrophobic surface: 358.336  Hydrophilic surface: 50.51
 
 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.