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


ACROSORGANICS-ZINC00007700

 MMsINC code: MMs00002743
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

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)=14.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -1.58757  SlogP: 2.18507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593498  Sterimol/B1: 2.54895  Sterimol/B2: 2.81707  Sterimol/B3: 2.99616
  Sterimol/B4: 6.37858  Sterimol/L: 12.722 
 
 Surface and Volume Properties
  Accessible surface: 395.701  Positive charged surface: 229.369  Negative charged surface: 161.612  Volume: 184.75
  Hydrophobic surface: 248.524  Hydrophilic surface: 147.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00002744
ACROSORGANICS-ZINC00007700