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


CHEMDIV-ZINC00142990

 MMsINC code: MMs00834615
Type: Ionized
Formula: C11H9N2O3-
SMILES:   O=C(Nc1cc(ccc1)C#N)CCC(=O)[O-]
InChI:   InChI=1/C11H10N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-3,6H,4-5H2,(H,13,14)(H,15,16)/p-1

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)=22.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.204 g/mol  logS: -1.95803  SlogP: 0.026884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112118  Sterimol/B1: 2.37005  Sterimol/B2: 2.37101  Sterimol/B3: 2.58668
  Sterimol/B4: 6.68516  Sterimol/L: 14.452 
 
 Surface and Volume Properties
  Accessible surface: 432.944  Positive charged surface: 221.949  Negative charged surface: 210.995  Volume: 202.125
  Hydrophobic surface: 212.287  Hydrophilic surface: 220.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00834614
CHEMDIV-ZINC00142990