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


IBS-ZINC05322001

 MMsINC code: MMs01938489
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1ccc(cc1)CC=1C(=O)NC=[NH+]C=1[O-]
InChI:   InChI=1/C12H12N2O3/c1-17-9-4-2-8(3-5-9)6-10-11(15)13-7-14-12(10)16/h2-5,7H,6H2,1H3,(H2,13,14,15,16)

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)=11.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.65157  SlogP: -0.88153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127403  Sterimol/B1: 2.62016  Sterimol/B2: 3.6906  Sterimol/B3: 4.74162
  Sterimol/B4: 4.75418  Sterimol/L: 13.407 
 
 Surface and Volume Properties
  Accessible surface: 433.444  Positive charged surface: 306.011  Negative charged surface: 127.433  Volume: 213.5
  Hydrophobic surface: 278.851  Hydrophilic surface: 154.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.