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


IBS-ZINC02124349

 MMsINC code: MMs01791000
Type: Neutral
Formula: C27H23NO8
SMILES:   O1C=C(Oc2ccccc2)C(=O)c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(OC)=O)c
c2
InChI:   InChI=1/C27H23NO8/c1-33-27(32)22(13-17-7-9-18(29)10-8-17)28-25(30)16-34-20-11-12-21-23(14-20)35-15-24(26(21)31)36-19-5-3-2-4-6-19/h2-12,14-15,22,29H,13,16H2,1H3,(H,28,30)/t22-/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)=154.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.48 g/mol  logS: -6.39907  SlogP: 3.16697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0394652  Sterimol/B1: 2.0254  Sterimol/B2: 3.46019  Sterimol/B3: 4.94736
  Sterimol/B4: 11.6137  Sterimol/L: 21.5292 
 
 Surface and Volume Properties
  Accessible surface: 805.328  Positive charged surface: 478.316  Negative charged surface: 327.012  Volume: 443.75
  Hydrophobic surface: 642.166  Hydrophilic surface: 163.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.