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


ASINEX-ZINC00873837

 MMsINC code: MMs00202972
Type: Neutral
Formula: C10H9NO3
SMILES:   O1N=C(CC1C(O)=O)c1ccccc1
InChI:   InChI=1/C10H9NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)/t9-/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)=41.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.94394  SlogP: 1.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271591  Sterimol/B1: 2.76739  Sterimol/B2: 3.12171  Sterimol/B3: 3.52183
  Sterimol/B4: 4.18696  Sterimol/L: 12.9898 
 
 Surface and Volume Properties
  Accessible surface: 387.708  Positive charged surface: 204.213  Negative charged surface: 183.494  Volume: 174.5
  Hydrophobic surface: 240.077  Hydrophilic surface: 147.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00202973
ASINEX-ZINC00873837