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


PUBCHEM-ZINC05481771

 MMsINC code: MMs03281998
Type: Ionized
Formula: C12H22NO4-
SMILES:   O1CCCC(O)(C)C1NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/p-1/t9-,11+,12-/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)=57.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.87361  SlogP: -0.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177639  Sterimol/B1: 2.75144  Sterimol/B2: 4.50933  Sterimol/B3: 4.54992
  Sterimol/B4: 6.09759  Sterimol/L: 12.5296 
 
 Surface and Volume Properties
  Accessible surface: 468.594  Positive charged surface: 329.908  Negative charged surface: 138.686  Volume: 244.875
  Hydrophobic surface: 307.522  Hydrophilic surface: 161.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03281997
PUBCHEM-ZINC05481771