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


CHEMBRIDGE-ZINC00991909

 MMsINC code: MMs00650442
Type: Neutral
Formula: C23H21NO4
SMILES:   O(C(=O)c1ccccc1C)c1cc(N2C(=O)C3C(CC=C(C3)C)C2=O)ccc1
InChI:   InChI=1/C23H21NO4/c1-14-10-11-19-20(12-14)22(26)24(21(19)25)16-7-5-8-17(13-16)28-23(27)18-9-4-3-6-15(18)2/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20-/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)=110.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.86697  SlogP: 4.05992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539276  Sterimol/B1: 2.1817  Sterimol/B2: 4.12964  Sterimol/B3: 6.34048
  Sterimol/B4: 6.49751  Sterimol/L: 19.298 
 
 Surface and Volume Properties
  Accessible surface: 641.19  Positive charged surface: 380.519  Negative charged surface: 260.671  Volume: 357.375
  Hydrophobic surface: 544.423  Hydrophilic surface: 96.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.