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ALFAAESAR-ZINC02040376

 MMsINC code: MMs00022500
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(=O)CC\C=C\CCCCC)CC
InChI:   InChI=1/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.36127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.60417  SlogP: 3.4662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305672  Sterimol/B1: 2.77435  Sterimol/B2: 2.87446  Sterimol/B3: 3.1373
  Sterimol/B4: 5.12546  Sterimol/L: 17.9801 
 
 Surface and Volume Properties
  Accessible surface: 504.593  Positive charged surface: 385.795  Negative charged surface: 118.798  Volume: 232.5
  Hydrophobic surface: 400.018  Hydrophilic surface: 104.575
 
 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.