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


CHEMSTAR-ZINC00395290

 MMsINC code: MMs01074971
Type: Neutral
Formula: C8H9NO2
SMILES:   O(C(=O)Nc1ccccc1)C
InChI:   InChI=1/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)

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)=23.3502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.66379  SlogP: 1.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242529  Sterimol/B1: 2.56882  Sterimol/B2: 2.57963  Sterimol/B3: 3.81767
  Sterimol/B4: 4.00595  Sterimol/L: 12.1693 
 
 Surface and Volume Properties
  Accessible surface: 347.098  Positive charged surface: 231.858  Negative charged surface: 115.24  Volume: 147.25
  Hydrophobic surface: 281.637  Hydrophilic surface: 65.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.