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


ENAMINE-ZINC05044737

 MMsINC code: MMs01578708
Type: Neutral
Formula: C20H19NO7
SMILES:   O1c2cc(C(=O)C)c(NC(=O)COc3ccc(cc3)C(OCC)=O)cc2OC1
InChI:   InChI=1/C20H19NO7/c1-3-25-20(24)13-4-6-14(7-5-13)26-10-19(23)21-16-9-18-17(27-11-28-18)8-15(16)12(2)22/h4-9H,3,10-11H2,1-2H3,(H,21,23)

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)=112.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -4.408  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127852  Sterimol/B1: 2.50214  Sterimol/B2: 3.52601  Sterimol/B3: 4.30297
  Sterimol/B4: 6.4511  Sterimol/L: 21.1925 
 
 Surface and Volume Properties
  Accessible surface: 666.246  Positive charged surface: 432.055  Negative charged surface: 234.191  Volume: 349.125
  Hydrophobic surface: 473.853  Hydrophilic surface: 192.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.