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


APOLLO-ZINC00158938

 MMsINC code: MMs00045223
Type: Neutral
Formula: C11H9NO3
SMILES:   o1nc(C)c(C(O)=O)c1-c1ccccc1
InChI:   InChI=1/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(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)=50.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.7092  SlogP: 2.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025987  Sterimol/B1: 2.77212  Sterimol/B2: 2.963  Sterimol/B3: 3.51732
  Sterimol/B4: 5.00537  Sterimol/L: 12.3609 
 
 Surface and Volume Properties
  Accessible surface: 395.943  Positive charged surface: 194.94  Negative charged surface: 201.003  Volume: 185.125
  Hydrophobic surface: 289.175  Hydrophilic surface: 106.768
 
 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


MMs00045224
APOLLO-ZINC00158938