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


NCID-ZINC01628041

 MMsINC code: MMs02273867
Type: Ionized
Formula: C9H15ClNO4-
SMILES:   ClC(C(CO)(C)C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H16ClNO4/c1-9(2,5-12)7(10)8(15)11-4-3-6(13)14/h7,12H,3-5H2,1-2H3,(H,11,15)(H,13,14)/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)=17.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.675 g/mol  logS: -1.06937  SlogP: -0.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116734  Sterimol/B1: 2.54025  Sterimol/B2: 3.70903  Sterimol/B3: 4.40309
  Sterimol/B4: 4.63835  Sterimol/L: 13.4935 
 
 Surface and Volume Properties
  Accessible surface: 436.519  Positive charged surface: 250.927  Negative charged surface: 185.592  Volume: 212.75
  Hydrophobic surface: 191.881  Hydrophilic surface: 244.638
 
 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:


MMs02273866
NCID-ZINC01628041