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


ACROSORGANICS-ZINC02579392

 MMsINC code: MMs00014783
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C15H21NO4/c1-10(11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12+/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)=56.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.84854  SlogP: 2.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992643  Sterimol/B1: 2.10631  Sterimol/B2: 2.98596  Sterimol/B3: 4.84147
  Sterimol/B4: 6.58047  Sterimol/L: 15.7185 
 
 Surface and Volume Properties
  Accessible surface: 524.235  Positive charged surface: 338.524  Negative charged surface: 185.711  Volume: 276.875
  Hydrophobic surface: 353.968  Hydrophilic surface: 170.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00014784
ACROSORGANICS-ZINC02579392