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


PUBCHEM-ZINC04774951

 MMsINC code: MMs03169523
Type: Neutral
Formula: C27H42O4
SMILES:   O(C(=O)C)C1CC2C=CC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7-8,17,19-24H,6,9-16H2,1-5H3/t17-,19+,20+,21-,22-,23+,24-,26+,27-/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)=179.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.10149  SlogP: 5.9423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459296  Sterimol/B1: 1.969  Sterimol/B2: 3.56368  Sterimol/B3: 4.16588
  Sterimol/B4: 6.57867  Sterimol/L: 23.6748 
 
 Surface and Volume Properties
  Accessible surface: 714.41  Positive charged surface: 528.092  Negative charged surface: 186.318  Volume: 443.5
  Hydrophobic surface: 566.735  Hydrophilic surface: 147.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.