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


CHEMDIV-ZINC06811630

 MMsINC code: MMs01039353
Type: Neutral
Formula: C27H39NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C27H39NO2/c1-3-5-19-27(29,24-15-17-25(18-16-24)30-4-2)26(23-13-9-8-10-14-23)22-28-20-11-6-7-12-21-28/h8-10,13-18,26,29H,3-7,11-12,19-22H2,1-2H3/t26-,27+/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)=164.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -5.65065  SlogP: 6.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138947  Sterimol/B1: 2.42508  Sterimol/B2: 3.6801  Sterimol/B3: 5.21696
  Sterimol/B4: 10.2724  Sterimol/L: 16.6523 
 
 Surface and Volume Properties
  Accessible surface: 699.802  Positive charged surface: 518.523  Negative charged surface: 181.279  Volume: 441.375
  Hydrophobic surface: 628.87  Hydrophilic surface: 70.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01039354
CHEMDIV-ZINC06811630