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


NCID-ZINC01680243

 MMsINC code: MMs02314572
Type: Neutral
Formula: C8H14ClNO4
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)/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)=41.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.656 g/mol  logS: -1.36589  SlogP: -0.0444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919611  Sterimol/B1: 2.88932  Sterimol/B2: 3.03379  Sterimol/B3: 3.91962
  Sterimol/B4: 5.01439  Sterimol/L: 14.3188 
 
 Surface and Volume Properties
  Accessible surface: 426.522  Positive charged surface: 255.446  Negative charged surface: 171.075  Volume: 195
  Hydrophobic surface: 187.773  Hydrophilic surface: 238.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02314573
NCID-ZINC01680243