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


NCID-ZINC01561760

 MMsINC code: MMs02223878
Type: Ionized
Formula: C7H11FNO3-
SMILES:   FC(C(CC)C)(C(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H12FNO3/c1-3-4(2)7(8,5(9)10)6(11)12/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)/p-1/t4-,7+/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)=29.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.167 g/mol  logS: -1.69505  SlogP: -0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140785  Sterimol/B1: 3.12672  Sterimol/B2: 3.12701  Sterimol/B3: 3.93129
  Sterimol/B4: 4.09562  Sterimol/L: 10.5968 
 
 Surface and Volume Properties
  Accessible surface: 342.253  Positive charged surface: 190.812  Negative charged surface: 151.441  Volume: 156.625
  Hydrophobic surface: 128.808  Hydrophilic surface: 213.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02223877
NCID-ZINC01561760