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


PUBCHEM-ZINC05997324

 MMsINC code: MMs03481323
Type: Neutral
Formula: C7H13FN2O2
SMILES:   FCC(N)(\C=C/CN)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/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)=107.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.191 g/mol  logS: -0.21094  SlogP: -0.6587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295965  Sterimol/B1: 2.85759  Sterimol/B2: 3.12211  Sterimol/B3: 3.52118
  Sterimol/B4: 5.85845  Sterimol/L: 9.86625 
 
 Surface and Volume Properties
  Accessible surface: 356.348  Positive charged surface: 284.995  Negative charged surface: 71.3531  Volume: 158.75
  Hydrophobic surface: 186.861  Hydrophilic surface: 169.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03481324
PUBCHEM-ZINC05997324