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


PUBCHEM-ZINC05997321

 MMsINC code: MMs03481320
Type: Ionized
Formula: C7H14FN2O2+
SMILES:   FCC(N)(\C=C\C[NH3+])C(OC)=O
InChI:   InChI=1/C7H13FN2O2/c1-12-6(11)7(10,5-8)3-2-4-9/h2-3H,4-5,9-10H2,1H3/p+1/b3-2+/t7-/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)=30.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.199 g/mol  logS: -0.18655  SlogP: -1.3755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138162  Sterimol/B1: 2.14717  Sterimol/B2: 3.51088  Sterimol/B3: 3.59065
  Sterimol/B4: 5.81749  Sterimol/L: 11.861 
 
 Surface and Volume Properties
  Accessible surface: 386.727  Positive charged surface: 312.86  Negative charged surface: 73.867  Volume: 170.625
  Hydrophobic surface: 194.769  Hydrophilic surface: 191.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03481319
PUBCHEM-ZINC05997321