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


SIAL-ZINC04543520

MMsINC code: MMs03921546

Type: Neutral
Formula: C25H34O6
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)COC(=O)CCC(O)=O)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/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)=112.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.541 g/mol  logS: -6.17609  SlogP: 4.1116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569862  Sterimol/B1: 2.5937  Sterimol/B2: 4.82549  Sterimol/B3: 5.02795
  Sterimol/B4: 6.03269  Sterimol/L: 20.9636 
 
 Surface and Volume Properties
  Accessible surface: 677.98  Positive charged surface: 448.897  Negative charged surface: 229.083  Volume: 412.375
  Hydrophobic surface: 443.556  Hydrophilic surface: 234.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03921547
SIAL-ZINC04543520