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


NCID-ZINC01629774

 MMsINC code: MMs02275183
Type: Neutral
Formula: C13H18N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C(C\C=C\C(OCC)=O)C
InChI:   InChI=1/C13H18N2O4/c1-4-19-11(16)7-5-6-10(3)15-8-9(2)12(17)14-13(15)18/h5,7-8,10H,4,6H2,1-3H3,(H,14,17,18)/b7-5+/t10-/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)=12.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -1.77434  SlogP: 1.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149383  Sterimol/B1: 3.613  Sterimol/B2: 4.14657  Sterimol/B3: 5.16523
  Sterimol/B4: 5.3328  Sterimol/L: 13.9825 
 
 Surface and Volume Properties
  Accessible surface: 510.397  Positive charged surface: 332.604  Negative charged surface: 177.793  Volume: 257.5
  Hydrophobic surface: 325.21  Hydrophilic surface: 185.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02275184
NCID-ZINC01629774