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


PUBCHEM-ZINC06274159

 MMsINC code: MMs03652829
Type: Ionized
Formula: C9H17N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC)C(C)C
InChI:   InChI=1/C9H18N2O3/c1-4-5-10-9(14)11-7(6(2)3)8(12)13/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1/t7-/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)=-4.17125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.12035  SlogP: -0.5299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574131  Sterimol/B1: 3.00291  Sterimol/B2: 3.24734  Sterimol/B3: 3.67191
  Sterimol/B4: 4.83246  Sterimol/L: 13.9666 
 
 Surface and Volume Properties
  Accessible surface: 435.699  Positive charged surface: 288.695  Negative charged surface: 147.004  Volume: 202.75
  Hydrophobic surface: 248.707  Hydrophilic surface: 186.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03652828
PUBCHEM-ZINC06274159