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


PUBCHEM-ZINC06266563

 MMsINC code: MMs03647841
Type: Neutral
Formula: C27H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#Cc1ccccc1
InChI:   InChI=1/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23+,24-,25-,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)=160.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.551 g/mol  logS: -7.16021  SlogP: 5.30111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129591  Sterimol/B1: 2.89289  Sterimol/B2: 5.46274  Sterimol/B3: 5.60791
  Sterimol/B4: 5.73603  Sterimol/L: 17.9267 
 
 Surface and Volume Properties
  Accessible surface: 637.741  Positive charged surface: 406.012  Negative charged surface: 231.729  Volume: 399.75
  Hydrophobic surface: 529.319  Hydrophilic surface: 108.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.