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


IBS-ZINC02139664

MMsINC code: MMs01794597

Type: Ionized
Formula: C22H30NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C#CC(O)(CCC=C(C)C)C)c2OC
InChI:   InChI=1/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3/p+1/t17-,22+/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)=55.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.485 g/mol  logS: -4.34182  SlogP: 2.13208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904166  Sterimol/B1: 2.4119  Sterimol/B2: 4.91671  Sterimol/B3: 5.43263
  Sterimol/B4: 5.56364  Sterimol/L: 18.8546 
 
 Surface and Volume Properties
  Accessible surface: 680.102  Positive charged surface: 535.146  Negative charged surface: 144.956  Volume: 385.5
  Hydrophobic surface: 534.386  Hydrophilic surface: 145.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01794596
IBS-ZINC02139664