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


ENAMINE-ZINC05936022

 MMsINC code: MMs01645687
Type: Neutral
Formula: C22H27NO4
SMILES:   O1c2c(OCC1CNCC(O)COC1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c24-17(14-25-20-11-5-7-16-6-1-2-8-19(16)20)12-23-13-18-15-26-21-9-3-4-10-22(21)27-18/h1-4,6,8-10,17-18,20,23-24H,5,7,11-15H2/t17-,18+,20+/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)=103.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.01028  SlogP: 2.96657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171687  Sterimol/B1: 2.58313  Sterimol/B2: 3.03082  Sterimol/B3: 3.06389
  Sterimol/B4: 7.43858  Sterimol/L: 20.6045 
 
 Surface and Volume Properties
  Accessible surface: 682.655  Positive charged surface: 475.365  Negative charged surface: 207.29  Volume: 366.375
  Hydrophobic surface: 610.402  Hydrophilic surface: 72.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.