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


PUBCHEM-ZINC01997648

 MMsINC code: MMs02840209
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CC)c1ccc(cc1)C(OCC(C[NH+](CC)CC)(C)C)=O
InChI:   InChI=1/C18H29NO3/c1-6-19(7-2)13-18(4,5)14-22-17(20)15-9-11-16(12-10-15)21-8-3/h9-12H,6-8,13-14H2,1-5H3/p+1

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)=58.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -3.27743  SlogP: 2.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638278  Sterimol/B1: 2.12667  Sterimol/B2: 4.42331  Sterimol/B3: 4.63168
  Sterimol/B4: 5.93868  Sterimol/L: 18.364 
 
 Surface and Volume Properties
  Accessible surface: 613.055  Positive charged surface: 433.676  Negative charged surface: 179.38  Volume: 340.75
  Hydrophobic surface: 468.77  Hydrophilic surface: 144.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02840208
PUBCHEM-ZINC01997648