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


PUBCHEM-ZINC02580736

 MMsINC code: MMs02903919
Type: Ionized
Formula: C13H22NO6-
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CC(CC(=O)[O-])C
InChI:   InChI=1/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/p-1/t9-,10-/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)=15.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.32 g/mol  logS: -0.64155  SlogP: -2.0894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102086  Sterimol/B1: 2.44285  Sterimol/B2: 3.77939  Sterimol/B3: 4.65223
  Sterimol/B4: 6.68451  Sterimol/L: 14.4702 
 
 Surface and Volume Properties
  Accessible surface: 513.855  Positive charged surface: 341.41  Negative charged surface: 172.444  Volume: 277.125
  Hydrophobic surface: 254.86  Hydrophilic surface: 258.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs02903918
PUBCHEM-ZINC02580736