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


AURORAFEINCHEMIE-ZINC01297688

 MMsINC code: MMs00448278
Type: Neutral
Formula: C20H26NO4+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(CC2O)C1)(CC#C)C
InChI:   InChI=1/C20H26NO4/c1-3-9-21(2)15-10-16(12-18(21)19(23)11-15)25-20(24)17(13-22)14-7-5-4-6-8-14/h1,4-8,15-19,22-23H,9-13H2,2H3/q+1/t15-,16+,17+,18+,19-,21-/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)=126.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -2.88671  SlogP: 1.04971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112535  Sterimol/B1: 4.07849  Sterimol/B2: 4.34094  Sterimol/B3: 4.93284
  Sterimol/B4: 5.3654  Sterimol/L: 15.5981 
 
 Surface and Volume Properties
  Accessible surface: 598.541  Positive charged surface: 402.45  Negative charged surface: 196.091  Volume: 338.375
  Hydrophobic surface: 454.505  Hydrophilic surface: 144.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.