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PUBCHEM-ZINC05380457

MMsINC code: MMs03252546

Type: Neutral
Formula: C13H16O
SMILES:   O=C(C(C=C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C13H16O/c1-5-13(3,4)12(14)11-8-6-10(2)7-9-11/h5-9H,1H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -3.25885  SlogP: 3.38992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985419  Sterimol/B1: 3.14027  Sterimol/B2: 3.21474  Sterimol/B3: 4.02659
  Sterimol/B4: 4.5879  Sterimol/L: 13.2781 
 
 Surface and Volume Properties
  Accessible surface: 412.752  Positive charged surface: 234.506  Negative charged surface: 178.245  Volume: 207.75
  Hydrophobic surface: 313.957  Hydrophilic surface: 98.795
 
 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.