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


NCID-ZINC05329274

 MMsINC code: MMs02451825
Type: Ionized
Formula: C13H25N2O3-
SMILES:   O=C([O-])CCCCCCCCCCNC(=O)NC
InChI:   InChI=1/C13H26N2O3/c1-14-13(18)15-11-9-7-5-3-2-4-6-8-10-12(16)17/h2-11H2,1H3,(H,16,17)(H2,14,15,18)/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)=-29.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.92395  SlogP: 1.1762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131918  Sterimol/B1: 2.3812  Sterimol/B2: 2.39486  Sterimol/B3: 2.69833
  Sterimol/B4: 3.47913  Sterimol/L: 22.4728 
 
 Surface and Volume Properties
  Accessible surface: 584.741  Positive charged surface: 454.955  Negative charged surface: 129.785  Volume: 275.5
  Hydrophobic surface: 409.175  Hydrophilic surface: 175.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02451824
NCID-ZINC05329274