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


PUBCHEM-ZINC04798953

 MMsINC code: MMs03173128
Type: Ionized
Formula: C10H8NO3-
SMILES:   Oc1ccccc1CC(C#N)C(=O)[O-]
InChI:   InChI=1/C10H9NO3/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12/h1-4,8,12H,5H2,(H,13,14)/p-1/t8-/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)=15.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -1.4481  SlogP: -0.175646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106638  Sterimol/B1: 2.44264  Sterimol/B2: 3.08684  Sterimol/B3: 3.36946
  Sterimol/B4: 5.48921  Sterimol/L: 11.5059 
 
 Surface and Volume Properties
  Accessible surface: 374.588  Positive charged surface: 167.846  Negative charged surface: 206.743  Volume: 175.5
  Hydrophobic surface: 199.488  Hydrophilic surface: 175.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03173127
PUBCHEM-ZINC04798953