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


AURORAFEINCHEMIE-ZINC06566139

 MMsINC code: MMs00477062
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2c(ccc(NC(=O)C(N3C(=O)C4C(CCCC4)C3=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C21H22N2O5/c1-11-9-18(24)28-17-10-13(7-8-14(11)17)22-19(25)12(2)23-20(26)15-5-3-4-6-16(15)21(23)27/h7-10,12,15-16H,3-6H2,1-2H3,(H,22,25)/t12-,15-,16+/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)=77.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -5.32921  SlogP: 2.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572251  Sterimol/B1: 2.98033  Sterimol/B2: 4.77027  Sterimol/B3: 5.42134
  Sterimol/B4: 5.6641  Sterimol/L: 18.4922 
 
 Surface and Volume Properties
  Accessible surface: 623.082  Positive charged surface: 379.154  Negative charged surface: 243.928  Volume: 348.375
  Hydrophobic surface: 455.544  Hydrophilic surface: 167.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.