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


NCID-ZINC01634123

 MMsINC code: MMs02278184
Type: Ionized
Formula: C6H9ClNO4-
SMILES:   ClCCC(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C6H10ClNO4/c7-2-1-5(10)8-4(3-9)6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)/p-1/t4-/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)=16.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.594 g/mol  logS: -0.46406  SlogP: -2.1577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110368  Sterimol/B1: 2.82461  Sterimol/B2: 3.3864  Sterimol/B3: 3.70281
  Sterimol/B4: 3.79704  Sterimol/L: 12.4581 
 
 Surface and Volume Properties
  Accessible surface: 378.117  Positive charged surface: 197.119  Negative charged surface: 180.998  Volume: 159.5
  Hydrophobic surface: 134.328  Hydrophilic surface: 243.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02278183
NCID-ZINC01634123