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


PUBCHEM-ZINC04795651

 MMsINC code: MMs03172351
Type: Neutral
Formula: C12H18O4
SMILES:   O(CC(OCC)=O)C=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C12H18O4/c1-4-15-11(14)8-16-10-5-9(13)6-12(2,3)7-10/h5H,4,6-8H2,1-3H3

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)=49.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.39439  SlogP: 1.8391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543312  Sterimol/B1: 3.33727  Sterimol/B2: 3.44656  Sterimol/B3: 3.91648
  Sterimol/B4: 4.62436  Sterimol/L: 15.6157 
 
 Surface and Volume Properties
  Accessible surface: 468.527  Positive charged surface: 311.095  Negative charged surface: 157.432  Volume: 222.875
  Hydrophobic surface: 315.251  Hydrophilic surface: 153.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.