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


PUBCHEM-ZINC06240066

 MMsINC code: MMs03631841
Type: Tautomer
Formula: C28H27NO7
SMILES:   O(C)c1cc(ccc1OC)CCN1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1cc(OC)c(O)
cc1
InChI:   InChI=1/C28H27NO7/c1-34-21-12-9-17(15-23(21)36-3)13-14-29-25(19-10-11-20(30)22(16-19)35-2)24(27(32)28(29)33)26(31)18-7-5-4-6-8-18/h4-12,15-16,24-25,30H,13-14H2,1-3H3/t24-,25-/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)=160.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.524 g/mol  logS: -5.3795  SlogP: 3.70767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939427  Sterimol/B1: 3.06512  Sterimol/B2: 3.17452  Sterimol/B3: 5.23939
  Sterimol/B4: 9.43064  Sterimol/L: 18.1887 
 
 Surface and Volume Properties
  Accessible surface: 731.81  Positive charged surface: 507.211  Negative charged surface: 224.599  Volume: 456.5
  Hydrophobic surface: 557.459  Hydrophilic surface: 174.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03631840
PUBCHEM-ZINC06240066