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


MAYBRIDGE-ZINC04300416

 MMsINC code: MMs02163889
Type: Neutral
Formula: C14H22N2O5
SMILES:   O=C1NCCCCC1\N=C\C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C14H22N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-11-7-5-6-8-15-12(11)17/h9-11H,3-8H2,1-2H3,(H,15,17)/b16-9+/t11-/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)=37.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -1.87182  SlogP: 0.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10377  Sterimol/B1: 2.37889  Sterimol/B2: 3.38797  Sterimol/B3: 4.38621
  Sterimol/B4: 7.83532  Sterimol/L: 13.6092 
 
 Surface and Volume Properties
  Accessible surface: 565.501  Positive charged surface: 410.508  Negative charged surface: 154.993  Volume: 283.375
  Hydrophobic surface: 384.814  Hydrophilic surface: 180.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02163890
MAYBRIDGE-ZINC04300416