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


PUBCHEM-ZINC05759640

 MMsINC code: MMs03373402
Type: Neutral
Formula: C11H18N2O4
SMILES:   O=C1NC(CC1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C11H18N2O4/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-,8-/m0/s1

Download   format file 
Drug Similarity  |  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)=43.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.275 g/mol  logS: -1.72347  SlogP: -0.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126649  Sterimol/B1: 2.53445  Sterimol/B2: 2.54752  Sterimol/B3: 4.50112
  Sterimol/B4: 6.89526  Sterimol/L: 13.3847 
 
 Surface and Volume Properties
  Accessible surface: 468.176  Positive charged surface: 307.852  Negative charged surface: 160.324  Volume: 228.75
  Hydrophobic surface: 232.393  Hydrophilic surface: 235.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs03373403
PUBCHEM-ZINC05759640