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PUBCHEM-ZINC06030642

 MMsINC code: MMs03503147
Type: Neutral
Formula: C13H20O
SMILES:   O=C1CC(C)C(CC=C(C)C)C(=C1)C
InChI:   InChI=1/C13H20O/c1-9(2)5-6-13-10(3)7-12(14)8-11(13)4/h5,7,11,13H,6,8H2,1-4H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.55509  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124814  Sterimol/B1: 2.07719  Sterimol/B2: 2.59099  Sterimol/B3: 4.86816
  Sterimol/B4: 6.10884  Sterimol/L: 12.4934 
 
 Surface and Volume Properties
  Accessible surface: 419.515  Positive charged surface: 270.569  Negative charged surface: 148.945  Volume: 218.625
  Hydrophobic surface: 347.84  Hydrophilic surface: 71.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.