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


BACHEM-ZINC02384839

 MMsINC code: MMs00482899
Type: Ionized
Formula: C9H15N2O5-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])C([NH3+])CC(=O)[O-]
InChI:   InChI=1/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7-/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)=-9.34488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.228 g/mol  logS: -0.55533  SlogP: -4.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112109  Sterimol/B1: 2.03849  Sterimol/B2: 2.61631  Sterimol/B3: 4.76475
  Sterimol/B4: 5.17606  Sterimol/L: 13.1237 
 
 Surface and Volume Properties
  Accessible surface: 434.247  Positive charged surface: 253.827  Negative charged surface: 180.42  Volume: 208.125
  Hydrophobic surface: 157.936  Hydrophilic surface: 276.311
 
 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:


MMs00482898
BACHEM-ZINC02384839