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


ANALYTICONDISCOVERY-ZINC05414837

 MMsINC code: MMs00037060
Type: Ionized
Formula: C13H23N2O3-
SMILES:   O=C([O-])CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C13H24N2O3/c1-4-10-8-15(13(18)14-9(2)3)6-5-11(10)7-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/p-1/t10-,11-/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)=-3.26674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.63667  SlogP: 0.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108443  Sterimol/B1: 2.12394  Sterimol/B2: 3.43434  Sterimol/B3: 4.06402
  Sterimol/B4: 7.85983  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 497.669  Positive charged surface: 347.435  Negative charged surface: 150.234  Volume: 261.5
  Hydrophobic surface: 320.283  Hydrophilic surface: 177.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00037059
ANALYTICONDISCOVERY-ZINC05414837