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


CHEMBRIDGE-ZINC00246243

 MMsINC code: MMs00598074
Type: Neutral
Formula: C12H16O3
SMILES:   O(C(=O)C)C12CC3CC(C1)CC(C2)C3=O
InChI:   InChI=1/C12H16O3/c1-7(13)15-12-4-8-2-9(5-12)11(14)10(3-8)6-12/h8-10H,2-6H2,1H3/t8-,9-,10+,12-

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)=44.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -1.38208  SlogP: 1.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277565  Sterimol/B1: 3.53434  Sterimol/B2: 3.64701  Sterimol/B3: 3.68606
  Sterimol/B4: 4.74727  Sterimol/L: 11.0053 
 
 Surface and Volume Properties
  Accessible surface: 386.53  Positive charged surface: 266.954  Negative charged surface: 119.576  Volume: 197.375
  Hydrophobic surface: 317.831  Hydrophilic surface: 68.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.