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


PUBCHEM-ZINC02516284

 MMsINC code: MMs02891506
Type: Neutral
Formula: C9H18N2O4
SMILES:   OC(C(NC(=O)C(N)C(C)C)C(O)=O)C
InChI:   InChI=1/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/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)=60.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.30573  SlogP: -1.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101765  Sterimol/B1: 2.53558  Sterimol/B2: 3.06081  Sterimol/B3: 3.37998
  Sterimol/B4: 6.07014  Sterimol/L: 11.5657 
 
 Surface and Volume Properties
  Accessible surface: 415.193  Positive charged surface: 277.417  Negative charged surface: 137.776  Volume: 206.5
  Hydrophobic surface: 173.807  Hydrophilic surface: 241.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.