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


NCID-ZINC05201810

 MMsINC code: MMs02447689
Type: Neutral
Formula: C6H12ClNO5
SMILES:   ClCC(O)C(O)C(O)C(O)C(=O)N
InChI:   InChI=1/C6H12ClNO5/c7-1-2(9)3(10)4(11)5(12)6(8)13/h2-5,9-12H,1H2,(H2,8,13)/t2-,3-,4-,5-/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)=70.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.617 g/mol  logS: 0.17578  SlogP: -2.8459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0931239  Sterimol/B1: 2.87103  Sterimol/B2: 3.1397  Sterimol/B3: 3.54951
  Sterimol/B4: 3.71787  Sterimol/L: 12.2297 
 
 Surface and Volume Properties
  Accessible surface: 371.589  Positive charged surface: 210.312  Negative charged surface: 161.277  Volume: 170.75
  Hydrophobic surface: 85.4461  Hydrophilic surface: 286.1429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.