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


IBS-ZINC00543680

 MMsINC code: MMs01751717
Type: Neutral
Formula: C10H18N2O4
SMILES:   O1C(CN(CC1C)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C10H18N2O4/c1-6-4-12(5-7(2)16-6)10(15)11-8(3)9(13)14/h6-8H,4-5H2,1-3H3,(H,11,15)(H,13,14)/t6-,7-,8-/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)=31.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.264 g/mol  logS: -0.76729  SlogP: 0.2783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142613  Sterimol/B1: 2.36785  Sterimol/B2: 2.52583  Sterimol/B3: 4.84858
  Sterimol/B4: 6.31502  Sterimol/L: 12.25 
 
 Surface and Volume Properties
  Accessible surface: 440.713  Positive charged surface: 309.822  Negative charged surface: 130.89  Volume: 217.375
  Hydrophobic surface: 250.623  Hydrophilic surface: 190.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01751718
IBS-ZINC00543680