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


PUBCHEM-ZINC05829495

 MMsINC code: MMs03404612
Type: Ionized
Formula: C9H10NO6-
SMILES:   O=C(\C=C(/CC([NH3+])C(=O)[O-])\CC=O)C(=O)[O-]
InChI:   InChI=1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h2,4,6H,1,3,10H2,(H,13,14)(H,15,16)/p-1/b5-4+/t6-/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)=51.7623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.18 g/mol  logS: -0.41324  SlogP: -4.4287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121502  Sterimol/B1: 2.34854  Sterimol/B2: 3.81756  Sterimol/B3: 5.05929
  Sterimol/B4: 5.06439  Sterimol/L: 12.4619 
 
 Surface and Volume Properties
  Accessible surface: 409.568  Positive charged surface: 212.376  Negative charged surface: 197.192  Volume: 192.375
  Hydrophobic surface: 95.2703  Hydrophilic surface: 314.2977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03404611
PUBCHEM-ZINC05829495