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


ENAMINE-ZINC00070600

 MMsINC code: MMs01222946
Type: Neutral
Formula: C11H12N2O3
SMILES:   o1cccc1\C=C\C(=O)NNC(=O)C1CC1
InChI:   InChI=1/C11H12N2O3/c14-10(6-5-9-2-1-7-16-9)12-13-11(15)8-3-4-8/h1-2,5-8H,3-4H2,(H,12,14)(H,13,15)/b6-5+

Download   format file 
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)=38.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.38175  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143464  Sterimol/B1: 2.51845  Sterimol/B2: 3.16391  Sterimol/B3: 3.64544
  Sterimol/B4: 3.7094  Sterimol/L: 16.8301 
 
 Surface and Volume Properties
  Accessible surface: 466.214  Positive charged surface: 250.528  Negative charged surface: 215.686  Volume: 209.625
  Hydrophobic surface: 307.288  Hydrophilic surface: 158.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.