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


AURORAFEINCHEMIE-ZINC05428358

 MMsINC code: MMs00475301
Type: Ionized
Formula: C13H25N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(CCCCC)C)C(C)C
InChI:   InChI=1/C13H26N2O3/c1-5-6-7-8-10(4)14-13(18)15-11(9(2)3)12(16)17/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/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)=-1.81048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.99322  SlogP: 1.0289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422209  Sterimol/B1: 3.20397  Sterimol/B2: 3.36363  Sterimol/B3: 3.63582
  Sterimol/B4: 7.06177  Sterimol/L: 16.4799 
 
 Surface and Volume Properties
  Accessible surface: 546.052  Positive charged surface: 376.303  Negative charged surface: 169.749  Volume: 273.25
  Hydrophobic surface: 351.641  Hydrophilic surface: 194.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00475300
AURORAFEINCHEMIE-ZINC05428358