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


APOLLO-ZINC00163863

 MMsINC code: MMs00047361
Type: Ionized
Formula: C5H7ClNO3-
SMILES:   ClCC(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/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)=26.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.568 g/mol  logS: -1.11189  SlogP: -1.5202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126109  Sterimol/B1: 2.39689  Sterimol/B2: 2.56307  Sterimol/B3: 3.46979
  Sterimol/B4: 5.1405  Sterimol/L: 10.6177 
 
 Surface and Volume Properties
  Accessible surface: 330.798  Positive charged surface: 147.805  Negative charged surface: 182.993  Volume: 134.125
  Hydrophobic surface: 114.119  Hydrophilic surface: 216.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00047360
APOLLO-ZINC00163863