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


PUBCHEM-ZINC04831325

 MMsINC code: MMs03177108
Type: Neutral
Formula: C23H36O4
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)20(17)12-21(23(18,19)4)27-14(2)25/h15-21,26H,5-12H2,1-4H3/t15-,16-,17+,18+,19+,20+,21+,22-,23+/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)=138.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -4.85046  SlogP: 4.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303562  Sterimol/B1: 2.24563  Sterimol/B2: 4.11472  Sterimol/B3: 7.29275
  Sterimol/B4: 7.64967  Sterimol/L: 13.7428 
 
 Surface and Volume Properties
  Accessible surface: 590.566  Positive charged surface: 399.152  Negative charged surface: 191.413  Volume: 378.625
  Hydrophobic surface: 455.776  Hydrophilic surface: 134.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.