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


CHEMSTAR-ZINC04064811

 MMsINC code: MMs01092986
Type: Neutral
Formula: C26H16ClNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)cc
c1
InChI:   InChI=1/C26H16ClNO5/c27-15-9-6-10-16(13-15)28-24(31)19-20(25(28)32)26(33-21(19)14-7-2-1-3-8-14)22(29)17-11-4-5-12-18(17)23(26)30/h1-13,19-21H/t19-,20-,21-/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)=126.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.869 g/mol  logS: -6.87676  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137024  Sterimol/B1: 3.24156  Sterimol/B2: 3.26272  Sterimol/B3: 5.39762
  Sterimol/B4: 9.65398  Sterimol/L: 15.4329 
 
 Surface and Volume Properties
  Accessible surface: 654.732  Positive charged surface: 306.263  Negative charged surface: 348.469  Volume: 395.375
  Hydrophobic surface: 555.415  Hydrophilic surface: 99.317
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.