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


NCID-ZINC01565389

 MMsINC code: MMs02226940
Type: Neutral
Formula: C11H16O3
SMILES:   O1C2(C(=CC1=O)C(CC(O)C2)(C)C)C
InChI:   InChI=1/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m1/s1

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)=47.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.246 g/mol  logS: -2.25237  SlogP: 1.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484434  Sterimol/B1: 2.91066  Sterimol/B2: 3.99235  Sterimol/B3: 4.06153
  Sterimol/B4: 6.19714  Sterimol/L: 8.88116 
 
 Surface and Volume Properties
  Accessible surface: 371.752  Positive charged surface: 231.375  Negative charged surface: 140.376  Volume: 192.875
  Hydrophobic surface: 207.741  Hydrophilic surface: 164.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.