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


OAKWOOD-ZINC04299334

 MMsINC code: MMs02552995
Type: Neutral
Formula: C15H16O3
SMILES:   OC1(CCCCC1)C#Cc1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H16O3/c16-14(17)13-6-4-5-12(11-13)7-10-15(18)8-2-1-3-9-15/h4-6,11,18H,1-3,8-9H2,(H,16,17)

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)=30.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -3.52468  SlogP: 2.43151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953392  Sterimol/B1: 2.42113  Sterimol/B2: 3.49202  Sterimol/B3: 4.16913
  Sterimol/B4: 6.3904  Sterimol/L: 13.4701 
 
 Surface and Volume Properties
  Accessible surface: 483.362  Positive charged surface: 299.936  Negative charged surface: 183.426  Volume: 244
  Hydrophobic surface: 339.978  Hydrophilic surface: 143.384
 
 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


MMs02552996
OAKWOOD-ZINC04299334