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


ENAMINE-ZINC06469274

 MMsINC code: MMs01663663
Type: Tautomer
Formula: C23H21NO3
SMILES:   O(C)c1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C23H21NO3/c1-14-11-16(13-15-7-3-6-10-20(15)27-2)22-18(12-14)21(23(25)26)17-8-4-5-9-19(17)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b16-13+/t14-/m1/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)=110.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -5.49922  SlogP: 5.06447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768517  Sterimol/B1: 2.0185  Sterimol/B2: 3.17442  Sterimol/B3: 4.43124
  Sterimol/B4: 9.92513  Sterimol/L: 15.7899 
 
 Surface and Volume Properties
  Accessible surface: 617.858  Positive charged surface: 391.249  Negative charged surface: 221.073  Volume: 347.625
  Hydrophobic surface: 492.457  Hydrophilic surface: 125.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01663662
ENAMINE-ZINC06469274