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


IBS-ZINC01803579

 MMsINC code: MMs01775772
Type: Neutral
Formula: C18H22Cl2NO3P
SMILES:   Clc1cc(Cl)ccc1OP(=O)(Nc1ccc(OCCCCC)cc1)C
InChI:   InChI=1/C18H22Cl2NO3P/c1-3-4-5-12-23-16-9-7-15(8-10-16)21-25(2,22)24-18-11-6-14(19)13-17(18)20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)/t25-/m1/s1

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)=71.5332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.258 g/mol  logS: -5.65843  SlogP: 5.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357241  Sterimol/B1: 3.26287  Sterimol/B2: 3.9575  Sterimol/B3: 4.5461
  Sterimol/B4: 7.81889  Sterimol/L: 21.0657 
 
 Surface and Volume Properties
  Accessible surface: 677.688  Positive charged surface: 360.46  Negative charged surface: 317.229  Volume: 358.125
  Hydrophobic surface: 582.675  Hydrophilic surface: 95.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.