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


CHEMSTAR-ZINC04178679

 MMsINC code: MMs01110234
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1cc(ccc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)CC)C(=O)c1c(cccc
1)C2=O
InChI:   InChI=1/C28H20ClNO5/c1-2-15-10-12-18(13-11-15)30-26(33)21-22(27(30)34)28(35-23(21)16-6-5-7-17(29)14-16)24(31)19-8-3-4-9-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/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)=130.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.8659  SlogP: 4.69297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108213  Sterimol/B1: 3.52549  Sterimol/B2: 6.18464  Sterimol/B3: 6.55798
  Sterimol/B4: 8.18828  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 720.923  Positive charged surface: 342.686  Negative charged surface: 378.237  Volume: 429.25
  Hydrophobic surface: 588.233  Hydrophilic surface: 132.69
 
 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.