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


PUBCHEM-ZINC05901912

 MMsINC code: MMs03436488
Type: Ionized
Formula: C10H8NO2-
SMILES:   O=C([O-])CC(C#N)c1ccccc1
InChI:   InChI=1/C10H9NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/p-1/t9-/m1/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)=19.3825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.179 g/mol  logS: -1.81005  SlogP: 0.433784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14924  Sterimol/B1: 2.95722  Sterimol/B2: 3.59753  Sterimol/B3: 3.94051
  Sterimol/B4: 5.03693  Sterimol/L: 11.6397 
 
 Surface and Volume Properties
  Accessible surface: 371.412  Positive charged surface: 169.394  Negative charged surface: 202.018  Volume: 169.5
  Hydrophobic surface: 215.681  Hydrophilic surface: 155.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03436487
PUBCHEM-ZINC05901912