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


ASINEX-ZINC00187590

 MMsINC code: MMs00087990
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1ccc(cc1O)C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C18H21NO4/c1-21-15-5-4-12(8-14(15)20)18-13-10-17(23-3)16(22-2)9-11(13)6-7-19-18/h4-5,8-10,18-20H,6-7H2,1-3H3/p+1/t18-/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)=80.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.84195  SlogP: 1.72237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139139  Sterimol/B1: 2.28202  Sterimol/B2: 4.89447  Sterimol/B3: 5.54401
  Sterimol/B4: 7.16759  Sterimol/L: 15.7527 
 
 Surface and Volume Properties
  Accessible surface: 573.607  Positive charged surface: 478.171  Negative charged surface: 95.4356  Volume: 311.25
  Hydrophobic surface: 476.221  Hydrophilic surface: 97.386
 
 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:


MMs00087989
ASINEX-ZINC00187590