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


ASINEX-ZINC00142376

 MMsINC code: MMs00081827
Type: Neutral
Formula: C12H11NO3
SMILES:   OC(=O)CCC(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H11NO3/c14-11(5-6-12(15)16)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5-6H2,(H,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)=23.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -1.73937  SlogP: 2.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101764  Sterimol/B1: 2.37449  Sterimol/B2: 2.37623  Sterimol/B3: 2.47978
  Sterimol/B4: 5.91675  Sterimol/L: 14.9422 
 
 Surface and Volume Properties
  Accessible surface: 422.434  Positive charged surface: 236.194  Negative charged surface: 180.397  Volume: 202.5
  Hydrophobic surface: 252.479  Hydrophilic surface: 169.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs00081828
ASINEX-ZINC00142376