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


CHEMBRIDGE-ZINC02843744

 MMsINC code: MMs00725075
Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(-c3c(cccc3)C1=O)c(cc(OCC(=O)N1CC(CCC1)C)c2)C
InChI:   InChI=1/C22H23NO4/c1-14-6-5-9-23(12-14)20(24)13-26-16-10-15(2)21-17-7-3-4-8-18(17)22(25)27-19(21)11-16/h3-4,7-8,10-11,14H,5-6,9,12-13H2,1-2H3/t14-/m0/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)=127.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -6.23836  SlogP: 3.83192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172821  Sterimol/B1: 2.40008  Sterimol/B2: 2.55679  Sterimol/B3: 3.68882
  Sterimol/B4: 8.09595  Sterimol/L: 19.6886 
 
 Surface and Volume Properties
  Accessible surface: 623.286  Positive charged surface: 395.101  Negative charged surface: 219.414  Volume: 350.25
  Hydrophobic surface: 500.203  Hydrophilic surface: 123.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.