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


CHEMDIV-ZINC00166973

 MMsINC code: MMs00835093
Type: Ionized
Formula: C16H26NO4+
SMILES:   O(CC(O)C[NH+]1CCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO4/c1-19-14-7-6-8-15(20-2)16(14)21-12-13(18)11-17-9-4-3-5-10-17/h6-8,13,18H,3-5,9-12H2,1-2H3/p+1/t13-/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)=68.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.387 g/mol  logS: -1.96113  SlogP: 0.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748405  Sterimol/B1: 1.969  Sterimol/B2: 2.89749  Sterimol/B3: 4.40187
  Sterimol/B4: 8.84356  Sterimol/L: 15.2016 
 
 Surface and Volume Properties
  Accessible surface: 569.322  Positive charged surface: 481.844  Negative charged surface: 87.4775  Volume: 303.25
  Hydrophobic surface: 529.049  Hydrophilic surface: 40.273
 
 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:


MMs00835092
CHEMDIV-ZINC00166973