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


PUBCHEM-ZINC01529541

 MMsINC code: MMs02812917
Type: Neutral
Formula: C11H22NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CCC
InChI:   InChI=1/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/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)=54.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.36833  SlogP: 0.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145037  Sterimol/B1: 3.09538  Sterimol/B2: 3.12963  Sterimol/B3: 3.13832
  Sterimol/B4: 7.83417  Sterimol/L: 12.3921 
 
 Surface and Volume Properties
  Accessible surface: 466.103  Positive charged surface: 370.075  Negative charged surface: 96.0289  Volume: 234.625
  Hydrophobic surface: 289.25  Hydrophilic surface: 176.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs02812918
PUBCHEM-ZINC01529541