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


APOLLO-ZINC02570481

 MMsINC code: MMs00054582
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1cc(cnc1)C#CCCCC
InChI:   InChI=1/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)

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)=21.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.86441  SlogP: 2.32151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131892  Sterimol/B1: 2.37559  Sterimol/B2: 2.37824  Sterimol/B3: 3.40481
  Sterimol/B4: 4.4641  Sterimol/L: 16.5827 
 
 Surface and Volume Properties
  Accessible surface: 457.204  Positive charged surface: 320.849  Negative charged surface: 136.355  Volume: 208
  Hydrophobic surface: 304.577  Hydrophilic surface: 152.627
 
 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


MMs00054583
APOLLO-ZINC02570481