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


NCID-ZINC05723791

 MMsINC code: MMs02490602
Type: Tautomer
Formula: C25H16Cl2N2O6
SMILES:   Clc1cc(ccc1Cl)C(=O)C(C(=O)C(=O)Nc1ccccc1C(=O)N)C1OC(=O)c2c1c
ccc2
InChI:   InChI=1/C25H16Cl2N2O6/c26-16-10-9-12(11-17(16)27)20(30)19(22-13-5-1-2-6-14(13)25(34)35-22)21(31)24(33)29-18-8-4-3-7-15(18)23(28)32/h1-11,19,22H,(H2,28,32)(H,29,33)/t19-,22+/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)=131.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.317 g/mol  logS: -7.79322  SlogP: 4.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183528  Sterimol/B1: 2.60671  Sterimol/B2: 3.70779  Sterimol/B3: 6.56993
  Sterimol/B4: 6.7583  Sterimol/L: 18.2113 
 
 Surface and Volume Properties
  Accessible surface: 701.374  Positive charged surface: 317.66  Negative charged surface: 383.714  Volume: 424.25
  Hydrophobic surface: 494.898  Hydrophilic surface: 206.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02490600
NCID-ZINC05723791