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


PUBCHEM-ZINC05454377

 MMsINC code: MMs03273863
Type: Neutral
Formula: C7H12FNO3
SMILES:   FC(CC(C)C)(C(=O)N)C(O)=O
InChI:   InChI=1/C7H12FNO3/c1-4(2)3-7(8,5(9)10)6(11)12/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)/t7-/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)=34.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.175 g/mol  logS: -1.74805  SlogP: 0.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287736  Sterimol/B1: 2.41894  Sterimol/B2: 2.90415  Sterimol/B3: 4.58849
  Sterimol/B4: 4.98063  Sterimol/L: 10.3774 
 
 Surface and Volume Properties
  Accessible surface: 349.045  Positive charged surface: 207.564  Negative charged surface: 141.481  Volume: 157.375
  Hydrophobic surface: 119.331  Hydrophilic surface: 229.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03273864
PUBCHEM-ZINC05454377