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


NCID-ZINC01571289

 MMsINC code: MMs02231434
Type: Neutral
Formula: C12H19FO7
SMILES:   FC(C(O)(CC(OCC)=O)C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H19FO7/c1-4-18-8(14)7-12(17,11(16)20-6-3)9(13)10(15)19-5-2/h9,17H,4-7H2,1-3H3/t9-,12+/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)=46.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.275 g/mol  logS: -1.79975  SlogP: 0.5549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654226  Sterimol/B1: 2.61783  Sterimol/B2: 3.37858  Sterimol/B3: 3.7114
  Sterimol/B4: 7.99757  Sterimol/L: 16.6926 
 
 Surface and Volume Properties
  Accessible surface: 549.357  Positive charged surface: 385.97  Negative charged surface: 163.388  Volume: 262.625
  Hydrophobic surface: 354.314  Hydrophilic surface: 195.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.