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


PUBCHEM-ZINC05854671

 MMsINC code: MMs03418937
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(C3Oc4c(C3C1)c(cc(O)c4)CC=C(C)C)ccc(O)c2CC=C(C)C
InChI:   InChI=1/C25H28O4/c1-14(2)5-7-16-11-17(26)12-22-23(16)20-13-28-24-18(8-6-15(3)4)21(27)10-9-19(24)25(20)29-22/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,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)=126.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.68828  SlogP: 5.82034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086014  Sterimol/B1: 2.24093  Sterimol/B2: 3.82016  Sterimol/B3: 4.68277
  Sterimol/B4: 8.77815  Sterimol/L: 16.1768 
 
 Surface and Volume Properties
  Accessible surface: 681.098  Positive charged surface: 454.754  Negative charged surface: 226.344  Volume: 394.625
  Hydrophobic surface: 560.913  Hydrophilic surface: 120.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.