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


PUBCHEM-ZINC03762066

 MMsINC code: MMs03073834
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(N1CCC(CC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H22N2O4/c1-13-3-2-8-21-18(13)19(22-9-6-14(7-10-22)20(23)24)15-4-5-16-17(11-15)26-12-25-16/h2-5,8,11,14,19H,6-7,9-10,12H2,1H3,(H,23,24)/t19-/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)=89.9029 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: 0.180466  Sterimol/B1: 2.08154  Sterimol/B2: 3.90202  Sterimol/B3: 6.63914
  Sterimol/B4: 7.90359  Sterimol/L: 15.1467 
 
 Surface and Volume Properties
  Accessible surface: 586.798  Positive charged surface: 409.9  Negative charged surface: 176.897  Volume: 334.5
  Hydrophobic surface: 439.956  Hydrophilic surface: 146.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.