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


NCID-ZINC01604173

MMsINC code: MMs02256694

Type: Neutral
Formula: C12H21FO2
SMILES:   FC(CCC(CCC=C(C)C)C)C(O)=O
InChI:   InChI=1/C12H21FO2/c1-9(2)5-4-6-10(3)7-8-11(13)12(14)15/h5,10-11H,4,6-8H2,1-3H3,(H,14,15)/t10-,11+/m0/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)=37.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.296 g/mol  logS: -3.83857  SlogP: 3.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717529  Sterimol/B1: 2.18367  Sterimol/B2: 2.69367  Sterimol/B3: 3.96238
  Sterimol/B4: 5.5147  Sterimol/L: 16.0644 
 
 Surface and Volume Properties
  Accessible surface: 479.838  Positive charged surface: 311.194  Negative charged surface: 168.644  Volume: 228.75
  Hydrophobic surface: 317.35  Hydrophilic surface: 162.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02256695
NCID-ZINC01604173