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


ENAMINE-ZINC03511637

 MMsINC code: MMs01483340
Type: Neutral
Formula: C21H23NO8
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)C
InChI:   InChI=1/C21H23NO8/c1-12(20(23)22-10-13-5-6-15-16(7-13)29-11-28-15)30-21(24)14-8-17(25-2)19(27-4)18(9-14)26-3/h5-9,12H,10-11H2,1-4H3,(H,22,23)/t12-/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)=117.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.414 g/mol  logS: -4.14053  SlogP: 2.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365991  Sterimol/B1: 1.969  Sterimol/B2: 4.7891  Sterimol/B3: 5.98942
  Sterimol/B4: 6.66396  Sterimol/L: 21.9165 
 
 Surface and Volume Properties
  Accessible surface: 731.72  Positive charged surface: 545.341  Negative charged surface: 186.379  Volume: 380.125
  Hydrophobic surface: 554.825  Hydrophilic surface: 176.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.