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


CHEMBLOCK-ZINC04302983

 MMsINC code: MMs00547165
Type: Neutral
Formula: C26H38O4
SMILES:   O1C(CCC1=O)(C)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19+,20-,21-,22+,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)=190.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -6.73538  SlogP: 5.5928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175664  Sterimol/B1: 2.27289  Sterimol/B2: 2.69754  Sterimol/B3: 6.53232
  Sterimol/B4: 7.32397  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 634.044  Positive charged surface: 425.207  Negative charged surface: 208.837  Volume: 413.375
  Hydrophobic surface: 485.936  Hydrophilic surface: 148.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.