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


CHEMDIV-ZINC06727359

 MMsINC code: MMs01002501
Type: Ionized
Formula: C27H40NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCCC)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-6-10-17-27(29,24-13-15-25(16-14-24)31-4-2)26(23-11-8-7-9-12-23)22-28-18-20-30-21-19-28/h7-9,11-16,26,29H,3-6,10,17-22H2,1-2H3/p+1/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)=106.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -5.99226  SlogP: 4.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113479  Sterimol/B1: 4.02109  Sterimol/B2: 4.02623  Sterimol/B3: 4.23434
  Sterimol/B4: 10.5252  Sterimol/L: 18.4304 
 
 Surface and Volume Properties
  Accessible surface: 777.68  Positive charged surface: 602.582  Negative charged surface: 175.098  Volume: 466.25
  Hydrophobic surface: 682.203  Hydrophilic surface: 95.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01002500
CHEMDIV-ZINC06727359