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


IBS-ZINC02130806

 MMsINC code: MMs01792825
Type: Neutral
Formula: C26H38O5
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)CCCC
InChI:   InChI=1/C26H38O5/c1-4-5-6-23(29)31-16-22(28)26(30)14-11-21-19-8-7-17-15-18(27)9-12-24(17,2)20(19)10-13-25(21,26)3/h15,19-21,30H,4-14,16H2,1-3H3/t19-,20+,21+,24+,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)=141.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.585 g/mol  logS: -6.44316  SlogP: 4.5519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0752048  Sterimol/B1: 3.96692  Sterimol/B2: 3.99578  Sterimol/B3: 4.31612
  Sterimol/B4: 7.97897  Sterimol/L: 19.2235 
 
 Surface and Volume Properties
  Accessible surface: 701.473  Positive charged surface: 484.182  Negative charged surface: 217.292  Volume: 431.75
  Hydrophobic surface: 516.28  Hydrophilic surface: 185.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.