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


PUBCHEM-ZINC06067722

 MMsINC code: MMs03520669
Type: Neutral
Formula: C27H32O3
SMILES:   O(C(=O)CCc1ccccc1)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C27H32O3/c1-27-16-15-22-21-11-9-20(30-26(29)14-7-18-5-3-2-4-6-18)17-19(21)8-10-23(22)24(27)12-13-25(27)28/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,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)=129.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.55 g/mol  logS: -6.63779  SlogP: 5.44174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047172  Sterimol/B1: 2.11651  Sterimol/B2: 3.68275  Sterimol/B3: 4.81026
  Sterimol/B4: 5.55581  Sterimol/L: 21.8605 
 
 Surface and Volume Properties
  Accessible surface: 701.66  Positive charged surface: 470.768  Negative charged surface: 230.893  Volume: 412
  Hydrophobic surface: 611.611  Hydrophilic surface: 90.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.