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


IBS-ZINC06756206

 MMsINC code: MMs01968046
Type: Ionized
Formula: C20H19ClNO3+
SMILES:   Clc1cc(ccc1)C[NH2+]Cc1c2OC(=O)C3=C(CCC3)c2ccc1O
InChI:   InChI=1/C20H18ClNO3/c21-13-4-1-3-12(9-13)10-22-11-17-18(23)8-7-15-14-5-2-6-16(14)20(24)25-19(15)17/h1,3-4,7-9,22-23H,2,5-6,10-11H2/p+1

Download   format file 
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)=45.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.829 g/mol  logS: -5.38788  SlogP: 3.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432313  Sterimol/B1: 2.34292  Sterimol/B2: 3.98204  Sterimol/B3: 4.95024
  Sterimol/B4: 6.05137  Sterimol/L: 18.0576 
 
 Surface and Volume Properties
  Accessible surface: 612.121  Positive charged surface: 368.682  Negative charged surface: 243.438  Volume: 330.25
  Hydrophobic surface: 500.117  Hydrophilic surface: 112.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01968045
IBS-ZINC06756206