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


ENAMINE-ZINC03427035

 MMsINC code: MMs01435224
Type: Neutral
Formula: C20H18N2O5
SMILES:   O=C1N(CC(=O)NC(CC(O)=O)c2ccc(cc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H18N2O5/c1-12-6-8-13(9-7-12)16(10-18(24)25)21-17(23)11-22-19(26)14-4-2-3-5-15(14)20(22)27/h2-9,16H,10-11H2,1H3,(H,21,23)(H,24,25)/t16-/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)=51.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.22688  SlogP: 2.01872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679349  Sterimol/B1: 2.26799  Sterimol/B2: 3.57121  Sterimol/B3: 4.00875
  Sterimol/B4: 7.85877  Sterimol/L: 18.7994 
 
 Surface and Volume Properties
  Accessible surface: 630.016  Positive charged surface: 358.162  Negative charged surface: 271.854  Volume: 337.25
  Hydrophobic surface: 433.083  Hydrophilic surface: 196.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01435225
ENAMINE-ZINC03427035