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


ENAMINE-ZINC02707484

 MMsINC code: MMs01286101
Type: Neutral
Formula: C19H20N2O5
SMILES:   OC(CNC(CC(O)=O)C(O)=O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H20N2O5/c22-12(10-20-15(19(25)26)9-18(23)24)11-21-16-7-3-1-5-13(16)14-6-2-4-8-17(14)21/h1-8,12,15,20,22H,9-11H2,(H,23,24)(H,25,26)/t12-,15-/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)=71.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -2.85347  SlogP: 1.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557786  Sterimol/B1: 2.69482  Sterimol/B2: 3.42766  Sterimol/B3: 3.4642
  Sterimol/B4: 9.1075  Sterimol/L: 15.0475 
 
 Surface and Volume Properties
  Accessible surface: 606.56  Positive charged surface: 344.263  Negative charged surface: 251.441  Volume: 328.5
  Hydrophobic surface: 399.972  Hydrophilic surface: 206.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01286102
ENAMINE-ZINC02707484