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


PUBCHEM-ZINC02389788

 MMsINC code: MMs02886944
Type: Ionized
Formula: C12H22NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)CCC(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)9(6-7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/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)=2.28957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.89229  SlogP: 1.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102847  Sterimol/B1: 3.29927  Sterimol/B2: 3.37526  Sterimol/B3: 3.73652
  Sterimol/B4: 8.2391  Sterimol/L: 12.5203 
 
 Surface and Volume Properties
  Accessible surface: 493.282  Positive charged surface: 324.721  Negative charged surface: 168.562  Volume: 252.125
  Hydrophobic surface: 289.322  Hydrophilic surface: 203.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02886943
PUBCHEM-ZINC02389788