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


NCID-ZINC04744135

 MMsINC code: MMs02399804
Type: Neutral
Formula: C27H40O7
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C5(OC5C3)CC3(OCCO3)CC4)C)C(OC(=O)C)CC
12C
InChI:   InChI=1/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,23-,24+,27+/m0/s1

Download   format file 
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)=251.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.61 g/mol  logS: -5.41454  SlogP: 3.8243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986223  Sterimol/B1: 2.14269  Sterimol/B2: 2.58179  Sterimol/B3: 5.29084
  Sterimol/B4: 9.49142  Sterimol/L: 18.5791 
 
 Surface and Volume Properties
  Accessible surface: 672.523  Positive charged surface: 514.851  Negative charged surface: 157.672  Volume: 448.375
  Hydrophobic surface: 567.293  Hydrophilic surface: 105.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.