logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05159004

 MMsINC code: MMs03215002
Type: Neutral
Formula: C14H16O3
SMILES:   Oc1ccc(cc1CC=C(C)C)\C=C\C(O)=O
InChI:   InChI=1/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=46.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -3.31711  SlogP: 2.99867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663464  Sterimol/B1: 2.39909  Sterimol/B2: 3.80599  Sterimol/B3: 4.48822
  Sterimol/B4: 4.72008  Sterimol/L: 15.7554 
 
 Surface and Volume Properties
  Accessible surface: 469.693  Positive charged surface: 280.467  Negative charged surface: 189.226  Volume: 236.125
  Hydrophobic surface: 328.418  Hydrophilic surface: 141.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03215003
PUBCHEM-ZINC05159004