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


PUBCHEM-ZINC06036049

 MMsINC code: MMs03505804
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(C\C=C\C(O)(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h6,8,14,18,20-24,28-29H,7,9-13,15-17H2,1-5H3/b14-6+/t18-,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)=152.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.27326  SlogP: 6.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079678  Sterimol/B1: 1.98964  Sterimol/B2: 2.94226  Sterimol/B3: 5.60055
  Sterimol/B4: 6.63392  Sterimol/L: 20.6003 
 
 Surface and Volume Properties
  Accessible surface: 679.91  Positive charged surface: 495.932  Negative charged surface: 183.978  Volume: 433.875
  Hydrophobic surface: 496.786  Hydrophilic surface: 183.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.