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


OAKWOOD-ZINC02378634

 MMsINC code: MMs02543411
Type: Neutral
Formula: C12H14O3
SMILES:   OC(=O)CCCC(=O)c1ccccc1C
InChI:   InChI=1/C12H14O3/c1-9-5-2-3-6-10(9)11(13)7-4-8-12(14)15/h2-3,5-6H,4,7-8H2,1H3,(H,14,15)

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)=40.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.12516  SlogP: 2.43262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200815  Sterimol/B1: 1.969  Sterimol/B2: 2.45125  Sterimol/B3: 2.50561
  Sterimol/B4: 6.79786  Sterimol/L: 14.6556 
 
 Surface and Volume Properties
  Accessible surface: 429.483  Positive charged surface: 268.048  Negative charged surface: 161.435  Volume: 205.25
  Hydrophobic surface: 309.819  Hydrophilic surface: 119.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02543412
OAKWOOD-ZINC02378634