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


ENAMINE-ZINC03519404

 MMsINC code: MMs01487976
Type: Neutral
Formula: C23H23NO6
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCc2cc(ccc2OC)C(=O)C)=O)c1C
InChI:   InChI=1/C23H23NO6/c1-14-21(16(3)30-24-14)13-28-20-7-5-6-18(11-20)23(26)29-12-19-10-17(15(2)25)8-9-22(19)27-4/h5-11H,12-13H2,1-4H3

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)=110.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.98857  SlogP: 4.97144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445501  Sterimol/B1: 2.06354  Sterimol/B2: 5.79971  Sterimol/B3: 6.30979
  Sterimol/B4: 7.15978  Sterimol/L: 19.4911 
 
 Surface and Volume Properties
  Accessible surface: 717.076  Positive charged surface: 427.508  Negative charged surface: 289.568  Volume: 390.5
  Hydrophobic surface: 597.04  Hydrophilic surface: 120.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.