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


OTAVA-ZINC01748242

 MMsINC code: MMs02561200
Type: Neutral
Formula: C26H28O6
SMILES:   O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(C(OC1CCCCC1)=O)C)cc2
InChI:   InChI=1/C26H28O6/c1-16-11-17(2)13-21(12-16)31-24-15-29-23-14-20(9-10-22(23)25(24)27)30-18(3)26(28)32-19-7-5-4-6-8-19/h9-15,18-19H,4-8H2,1-3H3/t18-/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)=117.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.504 g/mol  logS: -7.50527  SlogP: 5.44214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634667  Sterimol/B1: 2.31539  Sterimol/B2: 2.48674  Sterimol/B3: 6.92135
  Sterimol/B4: 8.65293  Sterimol/L: 21.3352 
 
 Surface and Volume Properties
  Accessible surface: 760.011  Positive charged surface: 481.127  Negative charged surface: 278.885  Volume: 423.375
  Hydrophobic surface: 663.315  Hydrophilic surface: 96.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.