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


PUBCHEM-ZINC04556701

 MMsINC code: MMs03133595
Type: Ionized
Formula: C10H17N2O5-
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C([NH3+])CC(C)C
InChI:   InChI=1/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-1/t6-,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)=0.908407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.384  SlogP: -3.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103917  Sterimol/B1: 2.48416  Sterimol/B2: 3.14131  Sterimol/B3: 3.68715
  Sterimol/B4: 5.29365  Sterimol/L: 13.5395 
 
 Surface and Volume Properties
  Accessible surface: 449.082  Positive charged surface: 268.448  Negative charged surface: 180.634  Volume: 222.625
  Hydrophobic surface: 187.803  Hydrophilic surface: 261.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs03133594
PUBCHEM-ZINC04556701