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


PUBCHEM-ZINC03996185

 MMsINC code: MMs03086540
Type: Tautomer
Formula: C19H17NO2
SMILES:   Oc1cc2c(n(C)c(C)c2C(=O)\C=C/c2ccccc2)cc1
InChI:   InChI=1/C19H17NO2/c1-13-19(16-12-15(21)9-10-17(16)20(13)2)18(22)11-8-14-6-4-3-5-7-14/h3-12,21H,1-2H3/b11-8-

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)=106.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -4.09886  SlogP: 4.44762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575963  Sterimol/B1: 2.03981  Sterimol/B2: 3.36213  Sterimol/B3: 3.64091
  Sterimol/B4: 9.08729  Sterimol/L: 14.1759 
 
 Surface and Volume Properties
  Accessible surface: 524.989  Positive charged surface: 314.374  Negative charged surface: 205.088  Volume: 291.625
  Hydrophobic surface: 456.701  Hydrophilic surface: 68.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs03086539
PUBCHEM-ZINC03996185