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


PUBCHEM-ZINC05487561

 MMsINC code: MMs03283576
Type: Neutral
Formula: C30H30O2
SMILES:   OC(c1ccc(cc1)CCCCc1ccc(cc1)C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H30O2/c31-29(25-11-3-1-4-12-25)27-19-15-23(16-20-27)9-7-8-10-24-17-21-28(22-18-24)30(32)26-13-5-2-6-14-26/h1-6,11-22,29-32H,7-10H2/t29-,30+

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)=117.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.568 g/mol  logS: -7.98446  SlogP: 6.60634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477746  Sterimol/B1: 2.55675  Sterimol/B2: 3.67624  Sterimol/B3: 3.84747
  Sterimol/B4: 7.66271  Sterimol/L: 21.4842 
 
 Surface and Volume Properties
  Accessible surface: 773.414  Positive charged surface: 436.669  Negative charged surface: 336.746  Volume: 446.125
  Hydrophobic surface: 696.8  Hydrophilic surface: 76.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.