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


CHEMBRIDGE-ZINC04907313

 MMsINC code: MMs00810597
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(OCC)ccc1)C
InChI:   InChI=1/C16H25NO3/c1-4-18-15-6-5-7-16(10-15)19-9-8-17-11-13(2)20-14(3)12-17/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3/p+1/t13-,14-/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)=75.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.63225  SlogP: 1.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105925  Sterimol/B1: 2.74404  Sterimol/B2: 4.2152  Sterimol/B3: 4.45551
  Sterimol/B4: 7.27728  Sterimol/L: 15.9433 
 
 Surface and Volume Properties
  Accessible surface: 578.686  Positive charged surface: 441.435  Negative charged surface: 137.251  Volume: 299
  Hydrophobic surface: 484.162  Hydrophilic surface: 94.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00810596
CHEMBRIDGE-ZINC04907313