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NCID-ZINC01765526

 MMsINC code: MMs02369490
Type: Neutral
Formula: C12H22O
SMILES:   OC(\C=C\CCC)C1CCCCC1
InChI:   InChI=1/C12H22O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h5,10-13H,2-4,6-9H2,1H3/b10-5+/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.41944  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105408  Sterimol/B1: 2.77791  Sterimol/B2: 3.1942  Sterimol/B3: 3.72739
  Sterimol/B4: 4.86687  Sterimol/L: 13.6331 
 
 Surface and Volume Properties
  Accessible surface: 436.099  Positive charged surface: 336.353  Negative charged surface: 99.746  Volume: 212.875
  Hydrophobic surface: 363.209  Hydrophilic surface: 72.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.