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


ENAMINE-ZINC04469822

 MMsINC code: MMs01539901
Type: Neutral
Formula: C24H19NO5
SMILES:   O1CCC(OC(=O)c2c3c(nc4c2cccc4)/C(/CC3)=C\c2ccc(O)cc2)C1=O
InChI:   InChI=1/C24H19NO5/c26-16-8-5-14(6-9-16)13-15-7-10-18-21(24(28)30-20-11-12-29-23(20)27)17-3-1-2-4-19(17)25-22(15)18/h1-6,8-9,13,20,26H,7,10-12H2/b15-13+/t20-/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)=155.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.418 g/mol  logS: -5.22756  SlogP: 3.89947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359606  Sterimol/B1: 3.35227  Sterimol/B2: 3.70913  Sterimol/B3: 3.85477
  Sterimol/B4: 9.63439  Sterimol/L: 17.5911 
 
 Surface and Volume Properties
  Accessible surface: 663.912  Positive charged surface: 384.734  Negative charged surface: 273.642  Volume: 367.125
  Hydrophobic surface: 504.586  Hydrophilic surface: 159.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.