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


SIAL-ZINC05316475

 MMsINC code: MMs03929235
Type: Neutral
Formula: C24H15Cl2NO6
SMILES:   Clc1cc(ccc1Cl)C(=O)C(C(=O)C(=O)Nc1cc(O)ccc1)C1OC(=O)c2c1cccc
2
InChI:   InChI=1/C24H15Cl2NO6/c25-17-9-8-12(10-18(17)26)20(29)19(22-15-6-1-2-7-16(15)24(32)33-22)21(30)23(31)27-13-4-3-5-14(28)11-13/h1-11,19,22,28H,(H,27,31)/t19-,22+/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)=121.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.291 g/mol  logS: -7.17915  SlogP: 4.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176303  Sterimol/B1: 2.84407  Sterimol/B2: 3.63835  Sterimol/B3: 6.79433
  Sterimol/B4: 7.24956  Sterimol/L: 17.7997 
 
 Surface and Volume Properties
  Accessible surface: 682.728  Positive charged surface: 304.518  Negative charged surface: 378.21  Volume: 403.625
  Hydrophobic surface: 503.143  Hydrophilic surface: 179.585
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.