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


AURORAFEINCHEMIE-ZINC00070568

 MMsINC code: MMs00445715
Type: Tautomer
Formula: C12H11NO3
SMILES:   O1C(=O)/C(/N=C1C)=C\c1ccc(OC)cc1
InChI:   InChI=1/C12H11NO3/c1-8-13-11(12(14)16-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7-

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)=68.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -3.34685  SlogP: 2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106581  Sterimol/B1: 2.19453  Sterimol/B2: 2.33341  Sterimol/B3: 2.51266
  Sterimol/B4: 6.46631  Sterimol/L: 14.1187 
 
 Surface and Volume Properties
  Accessible surface: 434.58  Positive charged surface: 269.33  Negative charged surface: 165.25  Volume: 206.25
  Hydrophobic surface: 336.795  Hydrophilic surface: 97.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00445713
AURORAFEINCHEMIE-ZINC00070568