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


IBS-ZINC00546287

 MMsINC code: MMs01752574
Type: Ionized
Formula: C14H25N2O3-
SMILES:   O=C([O-])C(NC(=O)NC1CCCCC1C)CC(C)C
InChI:   InChI=1/C14H26N2O3/c1-9(2)8-12(13(17)18)16-14(19)15-11-7-5-4-6-10(11)3/h9-12H,4-8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t10-,11-,12+/m1/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)=3.23769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -3.09295  SlogP: 1.0289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822582  Sterimol/B1: 2.9644  Sterimol/B2: 3.14257  Sterimol/B3: 3.83724
  Sterimol/B4: 6.81181  Sterimol/L: 13.7142 
 
 Surface and Volume Properties
  Accessible surface: 529.911  Positive charged surface: 369.419  Negative charged surface: 160.493  Volume: 279.25
  Hydrophobic surface: 354.378  Hydrophilic surface: 175.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01752573
IBS-ZINC00546287