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


CHEMBLOCK-ZINC01424188

 MMsINC code: MMs00520047
Type: Neutral
Formula: C25H25NO5
SMILES:   O1C(C(O)(N(CCc2ccccc2)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25NO5/c1-29-21-12-8-19(9-13-21)23-25(28,20-10-14-22(30-2)15-11-20)26(24(27)31-23)17-16-18-6-4-3-5-7-18/h3-15,23,28H,16-17H2,1-2H3/t23-,25+/m0/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)=107.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -5.20213  SlogP: 4.69207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128082  Sterimol/B1: 3.48487  Sterimol/B2: 5.06699  Sterimol/B3: 5.92185
  Sterimol/B4: 9.42772  Sterimol/L: 16.472 
 
 Surface and Volume Properties
  Accessible surface: 695  Positive charged surface: 445.456  Negative charged surface: 249.544  Volume: 405.125
  Hydrophobic surface: 607.868  Hydrophilic surface: 87.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.