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


PUBCHEM-ZINC05712835

 MMsINC code: MMs03355774
Type: Neutral
Formula: C23H34O4
SMILES:   O(C(=O)C)C1C2C(C3CCC(C(=O)C)C3(C1)C)CC=C1CC(O)CCC12C
InChI:   InChI=1/C23H34O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h5,16-21,26H,6-12H2,1-4H3/t16-,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)=141.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -3.81477  SlogP: 4.0569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206243  Sterimol/B1: 2.77113  Sterimol/B2: 4.41761  Sterimol/B3: 5.47944
  Sterimol/B4: 6.04622  Sterimol/L: 15.1831 
 
 Surface and Volume Properties
  Accessible surface: 583.694  Positive charged surface: 397.12  Negative charged surface: 186.574  Volume: 376.5
  Hydrophobic surface: 440.018  Hydrophilic surface: 143.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.