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


PEPTECH-ZINC04241900

 MMsINC code: MMs02617500
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1C)C)C(O)=O
InChI:   InChI=1/C16H23NO4/c1-10-6-7-12(11(2)8-10)9-13(14(18)19)17-15(20)21-16(3,4)5/h6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19)/t13-/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)=54.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.59461  SlogP: 2.82381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14302  Sterimol/B1: 2.12034  Sterimol/B2: 3.87374  Sterimol/B3: 4.08628
  Sterimol/B4: 9.80001  Sterimol/L: 13.2593 
 
 Surface and Volume Properties
  Accessible surface: 558.489  Positive charged surface: 353.492  Negative charged surface: 204.997  Volume: 295.875
  Hydrophobic surface: 395.829  Hydrophilic surface: 162.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02617501
PEPTECH-ZINC04241900