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


ENAMINE-ZINC03517077

 MMsINC code: MMs01486734
Type: Neutral
Formula: C20H21NO4
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C20H21NO4/c1-13-17-12-16(24-3)8-9-18(17)25-19(13)20(22)21-11-10-14-4-6-15(23-2)7-5-14/h4-9,12H,10-11H2,1-3H3,(H,21,22)

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)=77.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.21986  SlogP: 3.73089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260288  Sterimol/B1: 1.969  Sterimol/B2: 3.45725  Sterimol/B3: 3.88093
  Sterimol/B4: 7.1396  Sterimol/L: 22.5958 
 
 Surface and Volume Properties
  Accessible surface: 631.364  Positive charged surface: 444.258  Negative charged surface: 181.179  Volume: 332
  Hydrophobic surface: 563.271  Hydrophilic surface: 68.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.