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


AURORAFEINCHEMIE-ZINC02429432

 MMsINC code: MMs00453438
Type: Neutral
Formula: C10H18N2O3
SMILES:   OC(=O)C(NC(=O)NCC=C)C(CC)C
InChI:   InChI=1/C10H18N2O3/c1-4-6-11-10(15)12-8(9(13)14)7(3)5-2/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)/t7-,8+/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)=-1.3503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -1.34237  SlogP: 0.9709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098371  Sterimol/B1: 2.50127  Sterimol/B2: 2.80141  Sterimol/B3: 3.7566
  Sterimol/B4: 7.56309  Sterimol/L: 13.5791 
 
 Surface and Volume Properties
  Accessible surface: 457.277  Positive charged surface: 293.875  Negative charged surface: 163.401  Volume: 217
  Hydrophobic surface: 227.59  Hydrophilic surface: 229.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs00453439
AURORAFEINCHEMIE-ZINC02429432