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


PUBCHEM-ZINC04825765

 MMsINC code: MMs03176019
Type: Neutral
Formula: C25H30O2
SMILES:   O(CC)c1cc2CCC3C4C(CCC3c2cc1)c1c(cc(OC)cc1)CC4
InChI:   InChI=1/C25H30O2/c1-3-27-19-7-11-21-17(15-19)5-9-25-23(21)13-12-22-20-10-6-18(26-2)14-16(20)4-8-24(22)25/h6-7,10-11,14-15,22-25H,3-5,8-9,12-13H2,1-2H3/t22-,23-,24-,25-/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)=105.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.513 g/mol  logS: -8.03719  SlogP: 5.87984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202255  Sterimol/B1: 2.90425  Sterimol/B2: 2.96634  Sterimol/B3: 3.15233
  Sterimol/B4: 5.70925  Sterimol/L: 21.306 
 
 Surface and Volume Properties
  Accessible surface: 643.473  Positive charged surface: 471.839  Negative charged surface: 171.633  Volume: 375.125
  Hydrophobic surface: 602.526  Hydrophilic surface: 40.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.