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


CHEMBRIDGE-ZINC00137893

 MMsINC code: MMs00590878
Type: Neutral
Formula: C10H12N2O4
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m1/s1

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)=6.43168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -0.7995  SlogP: -0.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661857  Sterimol/B1: 2.11864  Sterimol/B2: 2.698  Sterimol/B3: 3.28095
  Sterimol/B4: 6.8911  Sterimol/L: 12.0057 
 
 Surface and Volume Properties
  Accessible surface: 416.639  Positive charged surface: 265.326  Negative charged surface: 151.313  Volume: 198
  Hydrophobic surface: 214.206  Hydrophilic surface: 202.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.