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


NCID-ZINC01560904

 MMsINC code: MMs02223163
Type: Ionized
Formula: C7H11ClNO5-
SMILES:   ClCC(=O)NC(C(O)COC)C(=O)[O-]
InChI:   InChI=1/C7H12ClNO5/c1-14-3-4(10)6(7(12)13)9-5(11)2-8/h4,6,10H,2-3H2,1H3,(H,9,11)(H,12,13)/p-1/t4-,6-/m0/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)=42.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.62 g/mol  logS: -0.72478  SlogP: -2.5328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088242  Sterimol/B1: 2.66224  Sterimol/B2: 3.01108  Sterimol/B3: 3.47826
  Sterimol/B4: 5.35446  Sterimol/L: 13.4038 
 
 Surface and Volume Properties
  Accessible surface: 415.065  Positive charged surface: 235.679  Negative charged surface: 179.386  Volume: 186.875
  Hydrophobic surface: 185.706  Hydrophilic surface: 229.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02223162
NCID-ZINC01560904