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


NCID-ZINC04983262

 MMsINC code: MMs02423649
Type: Ionized
Formula: C18H24NO5+
SMILES:   O(C)C1C(O)C2C3[NH+](CC=C3C1O)Cc1cc(OC)c(OC)cc12
InChI:   InChI=1/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15-,16-,17+,18-/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)=100.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.392 g/mol  logS: -1.94178  SlogP: -0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804803  Sterimol/B1: 3.3922  Sterimol/B2: 3.57012  Sterimol/B3: 3.97021
  Sterimol/B4: 7.20698  Sterimol/L: 14.874 
 
 Surface and Volume Properties
  Accessible surface: 559.436  Positive charged surface: 482.144  Negative charged surface: 77.292  Volume: 319.5
  Hydrophobic surface: 436.606  Hydrophilic surface: 122.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02423648
NCID-ZINC04983262