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


PUBCHEM-ZINC05757182

 MMsINC code: MMs03372412
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)Cc1ccccc1-c1cc(N)ccc1
InChI:   InChI=1/C14H13NO2/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-8H,9,15H2,(H,16,17)

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)=64.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.56301  SlogP: 2.56287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205079  Sterimol/B1: 3.56275  Sterimol/B2: 3.76854  Sterimol/B3: 3.99939
  Sterimol/B4: 6.36355  Sterimol/L: 12.1388 
 
 Surface and Volume Properties
  Accessible surface: 438.052  Positive charged surface: 266.559  Negative charged surface: 170.102  Volume: 221.5
  Hydrophobic surface: 291.993  Hydrophilic surface: 146.059
 
 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


MMs03372413
PUBCHEM-ZINC05757182