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


PUBCHEM-ZINC06446137

 MMsINC code: MMs03737700
Type: Ionized
Formula: C23H20ClFNO5-
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(CCCCCC(=O)[O-])C(=O)C/1=O)c1ccccc
1F
InChI:   InChI=1/C23H21ClFNO5/c24-15-11-9-14(10-12-15)21(29)19-20(16-6-3-4-7-17(16)25)26(23(31)22(19)30)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20,29H,1-2,5,8,13H2,(H,27,28)/p-1/b21-19-/t20-/m0/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)=60.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.866 g/mol  logS: -5.63539  SlogP: 3.3066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225491  Sterimol/B1: 3.25545  Sterimol/B2: 3.32903  Sterimol/B3: 7.53464
  Sterimol/B4: 8.58017  Sterimol/L: 16.9505 
 
 Surface and Volume Properties
  Accessible surface: 676.659  Positive charged surface: 346.204  Negative charged surface: 330.455  Volume: 397.5
  Hydrophobic surface: 460.3  Hydrophilic surface: 216.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs03737693
PUBCHEM-ZINC06446137