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


MAYBRIDGE-ZINC00164975

 MMsINC code: MMs02144868
Type: Neutral
Formula: C10H7NO3
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)C=O
InChI:   InChI=1/C10H7NO3/c12-5-6-4-11-9-7(6)2-1-3-8(9)10(13)14/h1-5,11H,(H,13,14)

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)=30.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -1.65029  SlogP: 1.6786  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.97932e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09853  Sterimol/B3: 2.54715
  Sterimol/B4: 6.30254  Sterimol/L: 12.0374 
 
 Surface and Volume Properties
  Accessible surface: 359.082  Positive charged surface: 187.026  Negative charged surface: 165.671  Volume: 168.625
  Hydrophobic surface: 165.331  Hydrophilic surface: 193.751
 
 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


MMs02144869
MAYBRIDGE-ZINC00164975