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


PUBCHEM-ZINC06184838

 MMsINC code: MMs03585830
Type: Ionized
Formula: C10H17N2O4-
SMILES:   O=C([O-])CCC(=N)CCC([NH3+])CCC(=O)[O-]
InChI:   InChI=1/C10H18N2O4/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h7,12H,1-6,11H2,(H,13,14)(H,15,16)/p-1/b12-8+/t7-/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)=-43.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -0.23342  SlogP: -2.54293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845192  Sterimol/B1: 2.96621  Sterimol/B2: 3.11975  Sterimol/B3: 3.23211
  Sterimol/B4: 6.00593  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 438.556  Positive charged surface: 267.259  Negative charged surface: 171.297  Volume: 217.75
  Hydrophobic surface: 187.598  Hydrophilic surface: 250.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs03585828
PUBCHEM-ZINC06184838