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


PUBCHEM-ZINC06411994

 MMsINC code: MMs03715185
Type: Neutral
Formula: C25H26O3
SMILES:   O1C(=O)C(C(C2CC2)c2ccccc2)=C(O)C=C1C(Cc1ccccc1)CC
InChI:   InChI=1/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3/t18-,23+/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)=103.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.48 g/mol  logS: -6.92989  SlogP: 5.70187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158126  Sterimol/B1: 2.67669  Sterimol/B2: 3.5965  Sterimol/B3: 4.881
  Sterimol/B4: 8.5455  Sterimol/L: 13.687 
 
 Surface and Volume Properties
  Accessible surface: 629.48  Positive charged surface: 393.53  Negative charged surface: 235.95  Volume: 386.125
  Hydrophobic surface: 512.034  Hydrophilic surface: 117.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.