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


MICROSOURCE-ZINC03978347

 MMsINC code: MMs02188999
Type: Ionized
Formula: C18H22NO5+
SMILES:   O1c2c(OC1)cc1C34C([NH+](CC3O)Cc1c2OC)CC(OC)C=C4
InChI:   InChI=1/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/p+1/t10-,14+,15-,18+/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)=96.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.376 g/mol  logS: -2.11578  SlogP: 0.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217286  Sterimol/B1: 2.90859  Sterimol/B2: 3.38724  Sterimol/B3: 5.99526
  Sterimol/B4: 6.44069  Sterimol/L: 13.7195 
 
 Surface and Volume Properties
  Accessible surface: 541.855  Positive charged surface: 467.053  Negative charged surface: 74.8025  Volume: 307.25
  Hydrophobic surface: 412.38  Hydrophilic surface: 129.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02188998
MICROSOURCE-ZINC03978347