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


SIAL-ZINC04528794

 MMsINC code: MMs03917003
Type: Neutral
Formula: C4H6NO2-
SMILES:   O(C(=O)CN=[CH-])C
InChI:   InChI=1/C4H6NO2/c1-5-3-4(6)7-2/h1H,3H2,2H3/q-1

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)=22.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.097 g/mol  logS: -0.20045  SlogP: -0.263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0552168  Sterimol/B1: 2.32789  Sterimol/B2: 2.5019  Sterimol/B3: 2.75187
  Sterimol/B4: 3.23563  Sterimol/L: 10.293 
 
 Surface and Volume Properties
  Accessible surface: 281.525  Positive charged surface: 153.032  Negative charged surface: 128.493  Volume: 99.875
  Hydrophobic surface: 163.039  Hydrophilic surface: 118.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.