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


KEYORGANICS-ZINC01405693

 MMsINC code: MMs02109165
Type: Ionized
Formula: C11H20NO4+
SMILES:   O(C(=O)C1CC[NH+](CC1)CCC(OC)=O)C
InChI:   InChI=1/C11H19NO4/c1-15-10(13)5-8-12-6-3-9(4-7-12)11(14)16-2/h9H,3-8H2,1-2H3/p+1

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)=4.40331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -0.47116  SlogP: -0.9826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437851  Sterimol/B1: 2.48247  Sterimol/B2: 2.85308  Sterimol/B3: 3.51369
  Sterimol/B4: 4.80817  Sterimol/L: 16.4 
 
 Surface and Volume Properties
  Accessible surface: 481.025  Positive charged surface: 402.633  Negative charged surface: 78.3915  Volume: 230.625
  Hydrophobic surface: 377.23  Hydrophilic surface: 103.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02109164
KEYORGANICS-ZINC01405693