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


PUBCHEM-ZINC06068172

 MMsINC code: MMs03521113
Type: Ionized
Formula: C10H22N2O4+2
SMILES:   OC(=O)C([N+](C)(C)C)CCCC([NH3+])C(O)=O
InChI:   InChI=1/C10H20N2O4/c1-12(2,3)8(10(15)16)6-4-5-7(11)9(13)14/h7-8H,4-6,11H2,1-3H3,(H-,13,14,15,16)/p+2/t7-,8+/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)=56.1803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: 0.37799  SlogP: -0.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112616  Sterimol/B1: 2.26613  Sterimol/B2: 3.43792  Sterimol/B3: 3.64874
  Sterimol/B4: 6.40817  Sterimol/L: 13.3257 
 
 Surface and Volume Properties
  Accessible surface: 467.277  Positive charged surface: 368.839  Negative charged surface: 98.4385  Volume: 238.125
  Hydrophobic surface: 189.07  Hydrophilic surface: 278.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03521112
PUBCHEM-ZINC06068172