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


AURORAFEINCHEMIE-ZINC04352915

MMsINC code: MMs00469602

Type: Neutral
Formula: C35H28N2O5
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1NC(=O)NC1C2c4c(C(c5c2cccc5)C1C(O
)=O)cccc4)cccc3
InChI:   InChI=1/C35H28N2O5/c38-33(39)29-25-17-9-1-5-13-21(17)27(22-14-6-2-10-18(22)25)31(29)36-35(42)37-32-28-23-15-7-3-11-19(23)26(30(32)34(40)41)20-12-4-8-16-24(20)28/h1-16,25-32H,(H,38,39)(H,40,41)(H2,36,37,42)/t25-,26-,27+,28+,29-,30+,31+,32-

Download   format file 
Drug Similarity  |  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)=151.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.618 g/mol  logS: -6.41429  SlogP: 5.0064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148537  Sterimol/B1: 3.02866  Sterimol/B2: 4.77425  Sterimol/B3: 5.13314
  Sterimol/B4: 8.39723  Sterimol/L: 18.7618 
 
 Surface and Volume Properties
  Accessible surface: 782.427  Positive charged surface: 459.594  Negative charged surface: 322.832  Volume: 512.375
  Hydrophobic surface: 651.48  Hydrophilic surface: 130.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00469603
AURORAFEINCHEMIE-ZINC04352915