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


IFLAB-ZINC03881212

 MMsINC code: MMs02006248
Type: Ionized
Formula: C12H22NO4+
SMILES:   O(C(=O)C([NH+]1CCCC1)CC(OCC)=O)CC
InChI:   InChI=1/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1

Download   format file 
Drug Similarity  |  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)=16.2196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.3691  SlogP: -0.45  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077755  Sterimol/B1: 2.72341  Sterimol/B2: 2.79014  Sterimol/B3: 3.68391
  Sterimol/B4: 6.56704  Sterimol/L: 13.7454 
 
 Surface and Volume Properties
  Accessible surface: 485.192  Positive charged surface: 369.431  Negative charged surface: 115.761  Volume: 250.25
  Hydrophobic surface: 365.442  Hydrophilic surface: 119.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02006247
IFLAB-ZINC03881212