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


CHEMSTAR-ZINC04119481

 MMsINC code: MMs01106464
Type: Neutral
Formula: C27H14Cl2F3NO5
SMILES:   Clc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(Cl)cc3)C2
=O)cc1C(F)(F)F
InChI:   InChI=1/C27H14Cl2F3NO5/c28-13-7-5-12(6-8-13)21-19-20(26(38-21)22(34)15-3-1-2-4-16(15)23(26)35)25(37)33(24(19)36)14-9-10-18(29)17(11-14)27(30,31)32/h1-11,19-21H/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)=164.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.311 g/mol  logS: -8.6676  SlogP: 6.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122157  Sterimol/B1: 3.46202  Sterimol/B2: 3.9395  Sterimol/B3: 5.30055
  Sterimol/B4: 9.11601  Sterimol/L: 17.0376 
 
 Surface and Volume Properties
  Accessible surface: 704.206  Positive charged surface: 250.443  Negative charged surface: 453.763  Volume: 431.625
  Hydrophobic surface: 507.554  Hydrophilic surface: 196.652
 
 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.