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


PUBCHEM-ZINC06930027

 MMsINC code: MMs03905184
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C1CC(NC1C)C(=O)[O-]
InChI:   InChI=1/C6H9NO3/c1-3-5(8)2-4(7-3)6(9)10/h3-4,7H,2H2,1H3,(H,9,10)/p-1/t3-,4-/m1/s1

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)=36.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.30309  SlogP: -1.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183147  Sterimol/B1: 2.65027  Sterimol/B2: 3.07897  Sterimol/B3: 3.23265
  Sterimol/B4: 4.47934  Sterimol/L: 9.90093 
 
 Surface and Volume Properties
  Accessible surface: 301.845  Positive charged surface: 166.821  Negative charged surface: 135.024  Volume: 126.25
  Hydrophobic surface: 138.736  Hydrophilic surface: 163.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03905183
PUBCHEM-ZINC06930027