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


CHEMDIV-ZINC06947959

 MMsINC code: MMs01067823
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCC)c1ccc(OCCCCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-9-19-31-25-14-12-24(13-15-25)27(29,16-4-2)26(23-10-7-6-8-11-23)22-28-17-20-30-21-18-28/h6-8,10-15,26,29H,3-5,9,16-22H2,1-2H3/t26-,27-/m1/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)=171.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -5.7032  SlogP: 5.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699146  Sterimol/B1: 2.6979  Sterimol/B2: 5.59132  Sterimol/B3: 6.17687
  Sterimol/B4: 7.13618  Sterimol/L: 20.8176 
 
 Surface and Volume Properties
  Accessible surface: 742.903  Positive charged surface: 576.819  Negative charged surface: 166.084  Volume: 449.25
  Hydrophobic surface: 662.989  Hydrophilic surface: 79.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01067824
CHEMDIV-ZINC06947959