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


NCID-ZINC01680243

 MMsINC code: MMs02314573
Type: Ionized
Formula: C8H13ClNO4-
SMILES:   ClCC(=O)NC(C(O)CCC)C(=O)[O-]
InChI:   InChI=1/C8H14ClNO4/c1-2-3-5(11)7(8(13)14)10-6(12)4-9/h5,7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,7-/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)=35.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.648 g/mol  logS: -1.62634  SlogP: -1.3791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924026  Sterimol/B1: 2.95564  Sterimol/B2: 3.04241  Sterimol/B3: 3.77084
  Sterimol/B4: 5.23576  Sterimol/L: 13.6625 
 
 Surface and Volume Properties
  Accessible surface: 425.397  Positive charged surface: 223.773  Negative charged surface: 201.624  Volume: 195.5
  Hydrophobic surface: 180.282  Hydrophilic surface: 245.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02314572
NCID-ZINC01680243