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


AURORAFEINCHEMIE-ZINC03860633

 MMsINC code: MMs00457462
Type: Neutral
Formula: C8H10N2O4
SMILES:   Oc1cc[n+](cc1[O-])CC(N)C(O)=O
InChI:   InChI=1/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/t5-/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)=54.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: 0.77989  SlogP: -0.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642118  Sterimol/B1: 2.41372  Sterimol/B2: 2.75481  Sterimol/B3: 3.23769
  Sterimol/B4: 5.68715  Sterimol/L: 12.4003 
 
 Surface and Volume Properties
  Accessible surface: 377.718  Positive charged surface: 226.725  Negative charged surface: 150.993  Volume: 170.875
  Hydrophobic surface: 122.582  Hydrophilic surface: 255.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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:  
   

Ions/Tautomers related molecules


MMs00457464
AURORAFEINCHEMIE-ZINC03860633


MMs00457463
AURORAFEINCHEMIE-ZINC03860633