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


FDA-ZINC03830598

 MMsINC code: MMs01726501
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(OC)cc3)C=CC2O
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/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)=105.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.03521  SlogP: 0.08397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240537  Sterimol/B1: 2.75385  Sterimol/B2: 4.0855  Sterimol/B3: 4.11413
  Sterimol/B4: 7.01926  Sterimol/L: 13.5769 
 
 Surface and Volume Properties
  Accessible surface: 500.375  Positive charged surface: 407.568  Negative charged surface: 92.8076  Volume: 290
  Hydrophobic surface: 378.595  Hydrophilic surface: 121.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs01726500
FDA-ZINC03830598