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PUBCHEM-ZINC05956438

 MMsINC code: MMs03459663
Type: Neutral
Formula: C12H18O
SMILES:   OCC(CC)c1ccc(cc1)CC
InChI:   InChI=1/C12H18O/c1-3-10-5-7-12(8-6-10)11(4-2)9-13/h5-8,11,13H,3-4,9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -2.9235  SlogP: 2.73487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139485  Sterimol/B1: 3.03233  Sterimol/B2: 3.9438  Sterimol/B3: 4.19512
  Sterimol/B4: 4.3501  Sterimol/L: 12.8102 
 
 Surface and Volume Properties
  Accessible surface: 411.733  Positive charged surface: 296.821  Negative charged surface: 114.912  Volume: 204.75
  Hydrophobic surface: 319.8  Hydrophilic surface: 91.933
 
 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.