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


NCID-ZINC01561522

 MMsINC code: MMs02223629
Type: Neutral
Formula: C8H8O3
SMILES:   o1cccc1C(OCC=C)=O
InChI:   InChI=1/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2

Download   format file 
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)=22.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.149 g/mol  logS: -2.01441  SlogP: 1.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242341  Sterimol/B1: 2.13576  Sterimol/B2: 3.05796  Sterimol/B3: 3.29535
  Sterimol/B4: 4.09645  Sterimol/L: 12.8652 
 
 Surface and Volume Properties
  Accessible surface: 356.082  Positive charged surface: 185.427  Negative charged surface: 170.655  Volume: 147.75
  Hydrophobic surface: 237.452  Hydrophilic surface: 118.63
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.