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


PUBCHEM-ZINC02507817

 MMsINC code: MMs02890650
Type: Ionized
Formula: C10H16ClN2O4-
SMILES:   ClCC(=O)NCC(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C10H17ClN2O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-1/t7-/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)=41.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.701 g/mol  logS: -2.51667  SlogP: -1.3778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106008  Sterimol/B1: 2.51243  Sterimol/B2: 2.62224  Sterimol/B3: 4.63266
  Sterimol/B4: 7.27243  Sterimol/L: 13.3567 
 
 Surface and Volume Properties
  Accessible surface: 494.347  Positive charged surface: 271.09  Negative charged surface: 223.257  Volume: 236.875
  Hydrophobic surface: 217.499  Hydrophilic surface: 276.848
 
 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:


MMs02890649
PUBCHEM-ZINC02507817