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


ENAMINE-ZINC00096055

 MMsINC code: MMs01223942
Type: Neutral
Formula: C15H11NO2
SMILES:   O(C(=O)/C(=C\c1c2c(ccc1)cccc2)/C#N)C
InChI:   InChI=1/C15H11NO2/c1-18-15(17)13(10-16)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,1H3/b13-9+

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)=71.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -4.53727  SlogP: 2.91978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212655  Sterimol/B1: 2.60479  Sterimol/B2: 3.26866  Sterimol/B3: 4.36244
  Sterimol/B4: 5.58015  Sterimol/L: 14.4644 
 
 Surface and Volume Properties
  Accessible surface: 463.15  Positive charged surface: 261.673  Negative charged surface: 190.588  Volume: 231.125
  Hydrophobic surface: 362.042  Hydrophilic surface: 101.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.