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


PUBCHEM-ZINC06044595

 MMsINC code: MMs03511024
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C20H22N2O4/c1-13-4-6-16(21-10-13)19(22-8-2-3-15(11-22)20(23)24)14-5-7-17-18(9-14)26-12-25-17/h4-7,9-10,15,19H,2-3,8,11-12H2,1H3,(H,23,24)/t15-,19-/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)=83.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -2.33928  SlogP: 3.10022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140609  Sterimol/B1: 3.62461  Sterimol/B2: 3.83684  Sterimol/B3: 4.22808
  Sterimol/B4: 10.1974  Sterimol/L: 15.3056 
 
 Surface and Volume Properties
  Accessible surface: 598.097  Positive charged surface: 420.35  Negative charged surface: 177.747  Volume: 336.75
  Hydrophobic surface: 450.727  Hydrophilic surface: 147.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.