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


PUBCHEM-ZINC05640488

 MMsINC code: MMs03332210
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1ccc2c(C[NH+]3CC2c2cc(OC)c(O)cc2C3)c1O
InChI:   InChI=1/C18H19NO4/c1-22-16-4-3-11-13-8-19(9-14(11)18(16)21)7-10-5-15(20)17(23-2)6-12(10)13/h3-6,13,20-21H,7-9H2,1-2H3/p+1/t13-/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)=74.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -2.55753  SlogP: 1.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17948  Sterimol/B1: 3.37013  Sterimol/B2: 3.38704  Sterimol/B3: 4.66456
  Sterimol/B4: 7.59294  Sterimol/L: 13.5272 
 
 Surface and Volume Properties
  Accessible surface: 533.628  Positive charged surface: 429.439  Negative charged surface: 104.189  Volume: 297.75
  Hydrophobic surface: 412.363  Hydrophilic surface: 121.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03332209
PUBCHEM-ZINC05640488