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


BACHEM-ZINC02560767

 MMsINC code: MMs00483882
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCC(N)C(O)=O
InChI:   InChI=1/C20H22N2O4/c21-18(19(23)24)10-5-11-22-20(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12,21H2,(H,22,25)(H,23,24)/t18-/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)=62.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.18338  SlogP: 2.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208735  Sterimol/B1: 2.40235  Sterimol/B2: 3.48224  Sterimol/B3: 3.87624
  Sterimol/B4: 7.8178  Sterimol/L: 19.8316 
 
 Surface and Volume Properties
  Accessible surface: 649.748  Positive charged surface: 403.461  Negative charged surface: 236.272  Volume: 343.875
  Hydrophobic surface: 445.87  Hydrophilic surface: 203.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.