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


ENAMINE-ZINC05716101

MMsINC code: MMs01637043

Type: Neutral
Formula: C23H23NO5
SMILES:   O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C23H23NO5/c1-14(2)18-11-19-17(10-21(25)29-20(19)9-15(18)3)13-28-22(26)12-24-23(27)16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3,(H,24,27)

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)=104.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -7.10751  SlogP: 3.39402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0158828  Sterimol/B1: 3.59148  Sterimol/B2: 3.63496  Sterimol/B3: 5.08701
  Sterimol/B4: 7.08204  Sterimol/L: 20.7596 
 
 Surface and Volume Properties
  Accessible surface: 692.679  Positive charged surface: 402.507  Negative charged surface: 290.172  Volume: 378.625
  Hydrophobic surface: 496.851  Hydrophilic surface: 195.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.