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


AURORAFEINCHEMIE-ZINC04073623

 MMsINC code: MMs00466493
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)N1CC2CCCCC2(O)CC1
InChI:   InChI=1/C21H25NO5/c1-13-17(23)6-5-16-14(11-19(25)27-20(13)16)10-18(24)22-9-8-21(26)7-3-2-4-15(21)12-22/h5-6,11,15,23,26H,2-4,7-10,12H2,1H3/t15-,21-/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)=93.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.02138  SlogP: 2.54672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650578  Sterimol/B1: 3.15223  Sterimol/B2: 4.18416  Sterimol/B3: 4.96413
  Sterimol/B4: 5.36035  Sterimol/L: 17.0216 
 
 Surface and Volume Properties
  Accessible surface: 600.815  Positive charged surface: 413.684  Negative charged surface: 187.131  Volume: 348
  Hydrophobic surface: 444.542  Hydrophilic surface: 156.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.