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


ENAMINE-ZINC05936014

 MMsINC code: MMs01645682
Type: Neutral
Formula: C26H31NO4
SMILES:   O(C)c1cc(ccc1OC)CNCC(O)COC(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C26H31NO4/c1-19-9-7-8-12-23(19)26(21-10-5-4-6-11-21)31-18-22(28)17-27-16-20-13-14-24(29-2)25(15-20)30-3/h4-15,22,26-28H,16-18H2,1-3H3/t22-,26-/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)=139.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -5.17596  SlogP: 4.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659736  Sterimol/B1: 2.18339  Sterimol/B2: 4.30646  Sterimol/B3: 6.50111
  Sterimol/B4: 7.56044  Sterimol/L: 20.2788 
 
 Surface and Volume Properties
  Accessible surface: 773.84  Positive charged surface: 544.585  Negative charged surface: 229.255  Volume: 432.125
  Hydrophobic surface: 698.422  Hydrophilic surface: 75.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01645683
ENAMINE-ZINC05936014