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


NCID-ZINC05082823

 MMsINC code: MMs02438185
Type: Neutral
Formula: C11H16O4
SMILES:   O1C2C(CCCC2)C(C(OCC)=O)C1=O
InChI:   InChI=1/C11H16O4/c1-2-14-10(12)9-7-5-3-4-6-8(7)15-11(9)13/h7-9H,2-6H2,1H3/t7-,8+,9-/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)=11.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -1.98511  SlogP: 1.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913962  Sterimol/B1: 3.41822  Sterimol/B2: 3.68844  Sterimol/B3: 3.73926
  Sterimol/B4: 3.84367  Sterimol/L: 13.8413 
 
 Surface and Volume Properties
  Accessible surface: 423.185  Positive charged surface: 306.22  Negative charged surface: 116.965  Volume: 202.625
  Hydrophobic surface: 308.579  Hydrophilic surface: 114.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.