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


AURORAFEINCHEMIE-ZINC06664756

 MMsINC code: MMs00477555
Type: Tautomer
Formula: C21H27NO3
SMILES:   OC=1C2C(N(C(=O)C=1C(=O)CCCCC)c1ccccc1)CCCC2
InChI:   InChI=1/C21H27NO3/c1-2-3-5-14-18(23)19-20(24)16-12-8-9-13-17(16)22(21(19)25)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,24H,2-3,5,8-9,12-14H2,1H3/t16-,17-/m1/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)=74.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.9313  SlogP: 4.5535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557335  Sterimol/B1: 3.19159  Sterimol/B2: 4.14728  Sterimol/B3: 6.06615
  Sterimol/B4: 6.18289  Sterimol/L: 17.3054 
 
 Surface and Volume Properties
  Accessible surface: 615.174  Positive charged surface: 433.6  Negative charged surface: 181.574  Volume: 347.375
  Hydrophobic surface: 520.376  Hydrophilic surface: 94.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00477552
AURORAFEINCHEMIE-ZINC06664756