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


BACHEM-ZINC04202286

 MMsINC code: MMs00484653
Type: Ionized
Formula: C10H10NO4-
SMILES:   O=C([O-])c1ccc(cc1)CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C10H11NO4/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/p-1/t8-/m0/s1

Download   format file 
Drug Similarity  |  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)=27.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.57302  SlogP: -3.04703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12299  Sterimol/B1: 2.44799  Sterimol/B2: 2.49578  Sterimol/B3: 4.27035
  Sterimol/B4: 4.79579  Sterimol/L: 12.7557 
 
 Surface and Volume Properties
  Accessible surface: 390.951  Positive charged surface: 195.258  Negative charged surface: 195.692  Volume: 184.625
  Hydrophobic surface: 168.568  Hydrophilic surface: 222.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00484652
BACHEM-ZINC04202286