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


ENAMINE-ZINC02639075

 MMsINC code: MMs01267788
Type: Tautomer
Formula: C21H18FNO4
SMILES:   Fc1ccc(N/C(/O)=C(/CC2=CC(Oc3c2ccc(c3)C)=O)\C(=O)C)cc1
InChI:   InChI=1/C21H18FNO4/c1-12-3-8-17-14(11-20(25)27-19(17)9-12)10-18(13(2)24)21(26)23-16-6-4-15(22)5-7-16/h3-9,11,23,26H,10H2,1-2H3/b21-18-

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)=109.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.376 g/mol  logS: -5.60637  SlogP: 4.29732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1776  Sterimol/B1: 3.51725  Sterimol/B2: 4.34792  Sterimol/B3: 5.44318
  Sterimol/B4: 7.91546  Sterimol/L: 14.2367 
 
 Surface and Volume Properties
  Accessible surface: 583.945  Positive charged surface: 321.22  Negative charged surface: 262.725  Volume: 337.75
  Hydrophobic surface: 447.554  Hydrophilic surface: 136.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01267787
ENAMINE-ZINC02639075