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PUBCHEM-ZINC04759569

 MMsINC code: MMs03166779
Type: Neutral
Formula: C15H20O
SMILES:   O(C)c1ccc(cc1)/C(=C\CC=C(C)C)/C
InChI:   InChI=1/C15H20O/c1-12(2)6-5-7-13(3)14-8-10-15(16-4)11-9-14/h6-11H,5H2,1-4H3/b13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.324 g/mol  logS: -4.85124  SlogP: 4.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126809  Sterimol/B1: 1.97665  Sterimol/B2: 3.63322  Sterimol/B3: 4.87136
  Sterimol/B4: 6.62606  Sterimol/L: 13.808 
 
 Surface and Volume Properties
  Accessible surface: 492.039  Positive charged surface: 347.212  Negative charged surface: 144.827  Volume: 246.75
  Hydrophobic surface: 461.447  Hydrophilic surface: 30.592
 
 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.