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


PUBCHEM-ZINC03935793

 MMsINC code: MMs03084846
Type: Tautomer
Formula: C25H36O4
SMILES:   OC=1/C(=C(\O)/C(C)C)/C(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C=1CC=C(
C)C
InChI:   InChI=1/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,26-27H,10,13-14H2,1-8H3/b21-20-

Download   format file 
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)=129.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.559 g/mol  logS: -5.82055  SlogP: 6.4737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.467066  Sterimol/B1: 4.15238  Sterimol/B2: 6.27745  Sterimol/B3: 6.34709
  Sterimol/B4: 7.06358  Sterimol/L: 13.6266 
 
 Surface and Volume Properties
  Accessible surface: 662.639  Positive charged surface: 448.288  Negative charged surface: 214.351  Volume: 422.375
  Hydrophobic surface: 537.71  Hydrophilic surface: 124.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03084845
PUBCHEM-ZINC03935793