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


PUBCHEM-ZINC05972937

 MMsINC code: MMs03468449
Type: Neutral
Formula: C23H25NO4
SMILES:   O1c2c(cccc2)C(O)=C(C(CC)c2cc(NC(=O)CCCC)ccc2)C1=O
InChI:   InChI=1/C23H25NO4/c1-3-5-13-20(25)24-16-10-8-9-15(14-16)17(4-2)21-22(26)18-11-6-7-12-19(18)28-23(21)27/h6-12,14,17,26H,3-5,13H2,1-2H3,(H,24,25)/t17-/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)=143.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.75614  SlogP: 5.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909054  Sterimol/B1: 4.19947  Sterimol/B2: 4.66719  Sterimol/B3: 5.29606
  Sterimol/B4: 8.15331  Sterimol/L: 17.804 
 
 Surface and Volume Properties
  Accessible surface: 671.905  Positive charged surface: 437.718  Negative charged surface: 234.187  Volume: 371.125
  Hydrophobic surface: 514.396  Hydrophilic surface: 157.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.