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


PUBCHEM-ZINC00484025

 MMsINC code: MMs02691246
Type: Neutral
Formula: C17H21NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H21NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,18,19)(H,20,21)/t14-,15-/m0/s1

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)=55.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.01863  SlogP: 3.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542438  Sterimol/B1: 3.05185  Sterimol/B2: 3.37908  Sterimol/B3: 4.2044
  Sterimol/B4: 6.36917  Sterimol/L: 16.3887 
 
 Surface and Volume Properties
  Accessible surface: 543.932  Positive charged surface: 360.02  Negative charged surface: 183.911  Volume: 286.875
  Hydrophobic surface: 370.581  Hydrophilic surface: 173.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02691247
PUBCHEM-ZINC00484025