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


ENAMINE-ZINC04846847

 MMsINC code: MMs01557679
Type: Neutral
Formula: C20H19NO3
SMILES:   o1nc(C)c(COC(=O)c2ccccc2Cc2ccccc2)c1C
InChI:   InChI=1/C20H19NO3/c1-14-19(15(2)24-21-14)13-23-20(22)18-11-7-6-10-17(18)12-16-8-4-3-5-9-16/h3-11H,12-13H2,1-2H3

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)=88.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.92402  SlogP: 4.50561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11566  Sterimol/B1: 2.43305  Sterimol/B2: 3.27796  Sterimol/B3: 5.76396
  Sterimol/B4: 6.17361  Sterimol/L: 17.2263 
 
 Surface and Volume Properties
  Accessible surface: 594.924  Positive charged surface: 337.206  Negative charged surface: 257.718  Volume: 319.125
  Hydrophobic surface: 541.614  Hydrophilic surface: 53.31
 
 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.