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


CHEMBRIDGE-ZINC04842711

 MMsINC code: MMs00800057
Type: Ionized
Formula: C19H30NO4+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1ccccc1C(=O)CC)C
InChI:   InChI=1/C19H29NO4/c1-4-18(21)17-7-5-6-8-19(17)23-12-11-22-10-9-20-13-15(2)24-16(3)14-20/h5-8,15-16H,4,9-14H2,1-3H3/p+1/t15-,16-/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)=95.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.452 g/mol  logS: -2.91134  SlogP: 1.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109016  Sterimol/B1: 2.39349  Sterimol/B2: 3.26465  Sterimol/B3: 5.05471
  Sterimol/B4: 8.50359  Sterimol/L: 16.0802 
 
 Surface and Volume Properties
  Accessible surface: 629.057  Positive charged surface: 483.845  Negative charged surface: 145.212  Volume: 353.5
  Hydrophobic surface: 528.441  Hydrophilic surface: 100.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00800056
CHEMBRIDGE-ZINC04842711