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


ENAMINE-ZINC03335019

 MMsINC code: MMs01379252
Type: Neutral
Formula: C13H15FNO3-
SMILES:   Fc1ccc(cc1)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C13H16FNO3/c1-8(2)7-11(13(17)18)15-12(16)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=46.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.265 g/mol  logS: -3.6417  SlogP: 0.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162328  Sterimol/B1: 2.42029  Sterimol/B2: 2.7316  Sterimol/B3: 5.08637
  Sterimol/B4: 6.52196  Sterimol/L: 13.3769 
 
 Surface and Volume Properties
  Accessible surface: 471.41  Positive charged surface: 250.135  Negative charged surface: 221.275  Volume: 237.875
  Hydrophobic surface: 328.105  Hydrophilic surface: 143.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01379253
ENAMINE-ZINC03335019