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


NCID-ZINC01646962

 MMsINC code: MMs02287581
Type: Tautomer
Formula: C13H17NO4
SMILES:   O=C1NC(=O)CC1C/C(/O)=C/1\CC(CCC\1=O)C
InChI:   InChI=1/C13H17NO4/c1-7-2-3-10(15)9(4-7)11(16)5-8-6-12(17)14-13(8)18/h7-8,16H,2-6H2,1H3,(H,14,17,18)/b11-9+/t7-,8+/m0/s1

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)=39.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.48531  SlogP: 1.2404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757489  Sterimol/B1: 2.94451  Sterimol/B2: 3.16535  Sterimol/B3: 3.3527
  Sterimol/B4: 5.11529  Sterimol/L: 14.5457 
 
 Surface and Volume Properties
  Accessible surface: 450.315  Positive charged surface: 301.761  Negative charged surface: 148.554  Volume: 231.5
  Hydrophobic surface: 262.619  Hydrophilic surface: 187.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02287578
NCID-ZINC01646962