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


IBS-ZINC01898785

 MMsINC code: MMs01780157
Type: Ionized
Formula: C16H20NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C#CCCO)c2OC
InChI:   InChI=1/C16H19NO4/c1-17-7-6-11-9-13-15(21-10-20-13)16(19-2)14(11)12(17)5-3-4-8-18/h9,12,18H,4,6-8,10H2,1-2H3/p+1/t12-/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)=49.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.339 g/mol  logS: -2.02891  SlogP: 0.017078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130887  Sterimol/B1: 2.50581  Sterimol/B2: 2.95413  Sterimol/B3: 4.90601
  Sterimol/B4: 7.73092  Sterimol/L: 14.7044 
 
 Surface and Volume Properties
  Accessible surface: 542.944  Positive charged surface: 460.454  Negative charged surface: 82.49  Volume: 283.125
  Hydrophobic surface: 399.777  Hydrophilic surface: 143.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01780156
IBS-ZINC01898785