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


CHEMSTAR-ZINC00969802

 MMsINC code: MMs01076675
Type: Neutral
Formula: C26H14Cl3NO5
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2cc(Cl)c
cc2)C1=O
InChI:   InChI=1/C26H14Cl3NO5/c27-13-5-3-4-12(10-13)21-19-20(25(34)30(24(19)33)18-9-8-14(28)11-17(18)29)26(35-21)22(31)15-6-1-2-7-16(15)23(26)32/h1-11,19-21H/t19-,20-,21+/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)=107.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.759 g/mol  logS: -8.34534  SlogP: 5.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157906  Sterimol/B1: 2.5078  Sterimol/B2: 3.26653  Sterimol/B3: 6.15818
  Sterimol/B4: 11.813  Sterimol/L: 15.8081 
 
 Surface and Volume Properties
  Accessible surface: 701.146  Positive charged surface: 258.795  Negative charged surface: 442.351  Volume: 425.75
  Hydrophobic surface: 601.704  Hydrophilic surface: 99.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.