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


IBS-ZINC02114078

 MMsINC code: MMs01788291
Type: Neutral
Formula: C26H44O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OCC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17+,18+,19+,20+,21+,22-,23-,25+,26-/m1/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)=185.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.634 g/mol  logS: -6.37649  SlogP: 4.9564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0891159  Sterimol/B1: 2.24864  Sterimol/B2: 4.35284  Sterimol/B3: 4.74202
  Sterimol/B4: 7.03816  Sterimol/L: 21.1625 
 
 Surface and Volume Properties
  Accessible surface: 687.69  Positive charged surface: 517.509  Negative charged surface: 170.181  Volume: 436.625
  Hydrophobic surface: 494.691  Hydrophilic surface: 192.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.