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


CHEMSTAR-ZINC04179579

 MMsINC code: MMs01110382
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1cccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2
=O)c1C
InChI:   InChI=1/C28H20ClNO5/c1-14-10-12-16(13-11-14)23-21-22(27(34)30(26(21)33)20-9-5-8-19(29)15(20)2)28(35-23)24(31)17-6-3-4-7-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23+/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)=117.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.51115  SlogP: 4.74744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147016  Sterimol/B1: 3.95226  Sterimol/B2: 4.65086  Sterimol/B3: 7.09751
  Sterimol/B4: 8.14527  Sterimol/L: 15.5139 
 
 Surface and Volume Properties
  Accessible surface: 710.707  Positive charged surface: 341.826  Negative charged surface: 368.881  Volume: 427.375
  Hydrophobic surface: 613.077  Hydrophilic surface: 97.63
 
 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.