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


CHEMBRIDGE-ZINC01146888

 MMsINC code: MMs00671518
Type: Neutral
Formula: C20H23NO5
SMILES:   O(CC(=O)Nc1ccc(OCC(O)=O)cc1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C20H23NO5/c1-3-14(2)15-4-8-17(9-5-15)25-12-19(22)21-16-6-10-18(11-7-16)26-13-20(23)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/t14-/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)=104.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -5.49749  SlogP: 3.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186195  Sterimol/B1: 2.40838  Sterimol/B2: 2.75603  Sterimol/B3: 4.44656
  Sterimol/B4: 5.27644  Sterimol/L: 23.4764 
 
 Surface and Volume Properties
  Accessible surface: 665.728  Positive charged surface: 418.533  Negative charged surface: 247.196  Volume: 345
  Hydrophobic surface: 456.981  Hydrophilic surface: 208.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00671519
CHEMBRIDGE-ZINC01146888