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


CHEMBLOCK-ZINC04342596

MMsINC code: MMs00547497

Type: Neutral
Formula: C12H14FNO2
SMILES:   Fc1ccccc1C1CCNC1C(OC)=O
InChI:   InChI=1/C12H14FNO2/c1-16-12(15)11-9(6-7-14-11)8-4-2-3-5-10(8)13/h2-5,9,11,14H,6-7H2,1H3/t9-,11+/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)=53.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.247 g/mol  logS: -2.11517  SlogP: 1.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184651  Sterimol/B1: 2.41955  Sterimol/B2: 3.13785  Sterimol/B3: 3.89639
  Sterimol/B4: 8.22794  Sterimol/L: 11.0676 
 
 Surface and Volume Properties
  Accessible surface: 427.214  Positive charged surface: 293.353  Negative charged surface: 133.861  Volume: 211.5
  Hydrophobic surface: 369.057  Hydrophilic surface: 58.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.