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


MAYBRIDGE-ZINC04368219

 MMsINC code: MMs02171748
Type: Neutral
Formula: C8H12O3
SMILES:   OC1C2CC(CC2C(O)=O)C1
InChI:   InChI=1/C8H12O3/c9-7-3-4-1-5(7)6(2-4)8(10)11/h4-7,9H,1-3H2,(H,10,11)/t4-,5+,6-,7-/m1/s1

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)=36.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.19597  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424434  Sterimol/B1: 2.54111  Sterimol/B2: 3.32032  Sterimol/B3: 4.5192
  Sterimol/B4: 5.02618  Sterimol/L: 8.85102 
 
 Surface and Volume Properties
  Accessible surface: 324.809  Positive charged surface: 229.198  Negative charged surface: 95.611  Volume: 146.25
  Hydrophobic surface: 194.611  Hydrophilic surface: 130.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02171749
MAYBRIDGE-ZINC04368219