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


NCID-ZINC01683773

 MMsINC code: MMs02317333
Type: Ionized
Formula: C6H10ClN2O4-
SMILES:   ClCCNC(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C6H11ClN2O4/c7-1-2-8-6(13)9-4(3-10)5(11)12/h4,10H,1-3H2,(H,11,12)(H2,8,9,13)/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)=-7.50468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.609 g/mol  logS: -0.42336  SlogP: -2.3648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0948174  Sterimol/B1: 2.79199  Sterimol/B2: 3.08669  Sterimol/B3: 3.4683
  Sterimol/B4: 4.11045  Sterimol/L: 13.3344 
 
 Surface and Volume Properties
  Accessible surface: 388.535  Positive charged surface: 207.439  Negative charged surface: 181.095  Volume: 171.125
  Hydrophobic surface: 142.797  Hydrophilic surface: 245.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02317332
NCID-ZINC01683773