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


MDPI-ZINC01706616

 MMsINC code: MMs02175989
Type: Neutral
Formula: C10H11NO2
SMILES:   O(C(=O)\C=C\Nc1ccccc1)C
InChI:   InChI=1/C10H11NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-8,11H,1H3/b8-7+

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)=45.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.86208  SlogP: 1.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00525989  Sterimol/B1: 2.3743  Sterimol/B2: 2.37482  Sterimol/B3: 3.82321
  Sterimol/B4: 4.05987  Sterimol/L: 14.4843 
 
 Surface and Volume Properties
  Accessible surface: 402.201  Positive charged surface: 243.795  Negative charged surface: 158.406  Volume: 179.625
  Hydrophobic surface: 338.517  Hydrophilic surface: 63.684
 
 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


MMs02175990
MDPI-ZINC01706616