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


CHEMDIV-ZINC00224248

 MMsINC code: MMs00844253
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O=C1NC=C(C=C1)C(=O)N1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C12H14N2O4/c15-10-2-1-9(7-13-10)11(16)14-5-3-8(4-6-14)12(17)18/h1-2,7-8H,3-6H2,(H,13,15)(H,17,18)/p-1

Download   format file 
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)=29.6766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -1.33166  SlogP: -1.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108337  Sterimol/B1: 2.32651  Sterimol/B2: 3.45815  Sterimol/B3: 4.44752
  Sterimol/B4: 4.99472  Sterimol/L: 13.0344 
 
 Surface and Volume Properties
  Accessible surface: 438.098  Positive charged surface: 253.236  Negative charged surface: 184.862  Volume: 224.25
  Hydrophobic surface: 237.862  Hydrophilic surface: 200.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00844252
CHEMDIV-ZINC00224248