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


NCID-ZINC05723500

 MMsINC code: MMs02490262
Type: Tautomer
Formula: C30H23NO6
SMILES:   O1C(c2c(cccc2)C1=O)C(C(=O)c1cc2c(cc1)cccc2)C(=O)C(=O)Nc1ccc(
OCC)cc1
InChI:   InChI=1/C30H23NO6/c1-2-36-22-15-13-21(14-16-22)31-29(34)27(33)25(28-23-9-5-6-10-24(23)30(35)37-28)26(32)20-12-11-18-7-3-4-8-19(18)17-20/h3-17,25,28H,2H2,1H3,(H,31,34)/t25-,28-/m1/s1

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)=166.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.515 g/mol  logS: -8.32799  SlogP: 5.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972526  Sterimol/B1: 2.55185  Sterimol/B2: 3.18697  Sterimol/B3: 6.61383
  Sterimol/B4: 6.93832  Sterimol/L: 21.6983 
 
 Surface and Volume Properties
  Accessible surface: 755.874  Positive charged surface: 418.297  Negative charged surface: 326.661  Volume: 455.875
  Hydrophobic surface: 594.949  Hydrophilic surface: 160.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02490259
NCID-ZINC05723500