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


IBS-ZINC02324945

 MMsINC code: MMs01832667
Type: Neutral
Formula: C23H25N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C23H25N3O6/c1-30-16-11-13(12-17(31-2)22(16)32-3)21-18-19(14-7-4-5-8-15(14)28)24-25-20(18)23(29)26(21)9-6-10-27/h4-5,7-8,11-12,21,27-28H,6,9-10H2,1-3H3,(H,24,25)/t21-/m1/s1

Download   format file 
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)=165.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -4.08788  SlogP: 2.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296939  Sterimol/B1: 2.17352  Sterimol/B2: 4.66592  Sterimol/B3: 7.57708
  Sterimol/B4: 8.07326  Sterimol/L: 15.2814 
 
 Surface and Volume Properties
  Accessible surface: 668.699  Positive charged surface: 512.902  Negative charged surface: 155.796  Volume: 403.875
  Hydrophobic surface: 455.386  Hydrophilic surface: 213.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.