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


CHEMDIV-ZINC00301721

 MMsINC code: MMs00849276
Type: Neutral
Formula: C11H12O4
SMILES:   o1cc(c2c1CC(CC2=O)(C)C)C(O)=O
InChI:   InChI=1/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)

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)=35.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.70876  SlogP: 2.13287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119496  Sterimol/B1: 3.01771  Sterimol/B2: 3.84393  Sterimol/B3: 3.89012
  Sterimol/B4: 4.11777  Sterimol/L: 12.0816 
 
 Surface and Volume Properties
  Accessible surface: 384.143  Positive charged surface: 223.094  Negative charged surface: 161.049  Volume: 189.875
  Hydrophobic surface: 215.071  Hydrophilic surface: 169.072
 
 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


MMs00849277
CHEMDIV-ZINC00301721