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


ANALYTICONDISCOVERY-ZINC04235503

 MMsINC code: MMs00031444
Type: Neutral
Formula: C24H27N3O7
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(NC(=O)N2CCOCC2)C1
InChI:   InChI=1/C24H27N3O7/c28-23(27-10-12-30-13-11-27)26-19-14-31-22-20(15-32-21(19)22)34-24(29)25-16-6-8-18(9-7-16)33-17-4-2-1-3-5-17/h1-9,19-22H,10-15H2,(H,25,29)(H,26,28)/t19-,20+,21+,22+/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)=128.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.494 g/mol  logS: -4.22874  SlogP: 2.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292756  Sterimol/B1: 2.44108  Sterimol/B2: 2.71896  Sterimol/B3: 4.9399
  Sterimol/B4: 5.75821  Sterimol/L: 25.5369 
 
 Surface and Volume Properties
  Accessible surface: 781.01  Positive charged surface: 561.417  Negative charged surface: 219.594  Volume: 428.625
  Hydrophobic surface: 653.323  Hydrophilic surface: 127.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.