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


PUBCHEM-ZINC05275775

 MMsINC code: MMs03230047
Type: Neutral
Formula: C23H36O5
SMILES:   O1CCOC12C1C(C3(C(C2)CC2(OCCO2)CC3)C)C(O)CC2(C1CCC2)C
InChI:   InChI=1/C23H36O5/c1-20-5-3-4-16(20)18-19(17(24)14-20)21(2)6-7-22(25-8-9-26-22)12-15(21)13-23(18)27-10-11-28-23/h15-19,24H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20+,21-/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)=208.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -5.00645  SlogP: 3.4861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313727  Sterimol/B1: 2.64321  Sterimol/B2: 3.59364  Sterimol/B3: 6.85483
  Sterimol/B4: 7.26554  Sterimol/L: 14.2062 
 
 Surface and Volume Properties
  Accessible surface: 565.407  Positive charged surface: 467.741  Negative charged surface: 97.6659  Volume: 375.375
  Hydrophobic surface: 484.343  Hydrophilic surface: 81.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.