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


FDA-ZINC00002281

 MMsINC code: MMs01724955
Type: Neutral
Formula: C12H19NO3
SMILES:   Oc1cc(cc(O)c1)C(O)CNC(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/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)=56.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.18057  SlogP: 1.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102101  Sterimol/B1: 2.59244  Sterimol/B2: 2.77614  Sterimol/B3: 4.74644
  Sterimol/B4: 5.51916  Sterimol/L: 13.405 
 
 Surface and Volume Properties
  Accessible surface: 465  Positive charged surface: 303.79  Negative charged surface: 161.21  Volume: 229.75
  Hydrophobic surface: 254.77  Hydrophilic surface: 210.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01724956
FDA-ZINC00002281