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


PUBCHEM-ZINC06030271

 MMsINC code: MMs03502746
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(C(O)CC=C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,18,20-25,28-29H,8-16H2,1-5H3/t18-,20-,21-,22+,23+,24-,25+,26-,27+/m0/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)=212.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -7.3297  SlogP: 6.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544305  Sterimol/B1: 2.38257  Sterimol/B2: 2.67416  Sterimol/B3: 4.37517
  Sterimol/B4: 5.77523  Sterimol/L: 21.0574 
 
 Surface and Volume Properties
  Accessible surface: 662.849  Positive charged surface: 483.358  Negative charged surface: 179.492  Volume: 429.75
  Hydrophobic surface: 523.516  Hydrophilic surface: 139.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.