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ALFAAESAR-ZINC05019197

 MMsINC code: MMs00025201
Type: Neutral
Formula: C11H20O
SMILES:   O=CCCCCCC\C=C/CC
InChI:   InChI=1/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h3-4,11H,2,5-10H2,1H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.41656  SlogP: 3.4921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437584  Sterimol/B1: 2.56482  Sterimol/B2: 3.09117  Sterimol/B3: 3.10044
  Sterimol/B4: 4.93351  Sterimol/L: 15.8117 
 
 Surface and Volume Properties
  Accessible surface: 447.627  Positive charged surface: 334.81  Negative charged surface: 112.817  Volume: 203.875
  Hydrophobic surface: 337.023  Hydrophilic surface: 110.604
 
 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.