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


PUBCHEM-ZINC06116681

 MMsINC code: MMs03545656
Type: Neutral
Formula: C17H13NO3
SMILES:   o1nc(cc1-c1ccccc1CC(O)=O)-c1ccccc1
InChI:   InChI=1/C17H13NO3/c19-17(20)10-13-8-4-5-9-14(13)16-11-15(18-21-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20)

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)=74.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.85246  SlogP: 3.63567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394577  Sterimol/B1: 3.03752  Sterimol/B2: 3.20143  Sterimol/B3: 4.66596
  Sterimol/B4: 5.9317  Sterimol/L: 15.3298 
 
 Surface and Volume Properties
  Accessible surface: 511.737  Positive charged surface: 271.615  Negative charged surface: 240.122  Volume: 264.75
  Hydrophobic surface: 401.346  Hydrophilic surface: 110.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03545657
PUBCHEM-ZINC06116681