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


IBS-ZINC03882406

 MMsINC code: MMs01871749
Type: Ionized
Formula: C11H10NO3-
SMILES:   O=C(N\C(=C\C(=O)[O-])\c1ccccc1)C
InChI:   InChI=1/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/p-1/b10-7-

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)=13.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.205 g/mol  logS: -2.36603  SlogP: -0.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167338  Sterimol/B1: 2.57681  Sterimol/B2: 3.63644  Sterimol/B3: 3.64367
  Sterimol/B4: 7.79186  Sterimol/L: 11.0646 
 
 Surface and Volume Properties
  Accessible surface: 407.214  Positive charged surface: 217.599  Negative charged surface: 189.615  Volume: 196.625
  Hydrophobic surface: 276.693  Hydrophilic surface: 130.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs01871748
IBS-ZINC03882406