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


NCID-ZINC01560911

 MMsINC code: MMs02223176
Type: Neutral
Formula: C12H14FNO3
SMILES:   Fc1cc(ccc1)CC(NC(=O)CC)C(O)=O
InChI:   InChI=1/C12H14FNO3/c1-2-11(15)14-10(12(16)17)7-8-4-3-5-9(13)6-8/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)/t10-/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)=36.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.246 g/mol  logS: -2.09243  SlogP: 1.34757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159857  Sterimol/B1: 2.45492  Sterimol/B2: 2.95072  Sterimol/B3: 4.17608
  Sterimol/B4: 7.90103  Sterimol/L: 11.7373 
 
 Surface and Volume Properties
  Accessible surface: 453.536  Positive charged surface: 260.62  Negative charged surface: 192.916  Volume: 220.25
  Hydrophobic surface: 315.27  Hydrophilic surface: 138.266
 
 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


MMs02223177
NCID-ZINC01560911