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


FDA-ZINC00000746

 MMsINC code: MMs01724815
Type: Ionized
Formula: C12H20NO3+
SMILES:   Oc1cc(cc(O)c1)C(O)C[NH2+]C(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/p+1/t11-/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)=36.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.15618  SlogP: 0.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102123  Sterimol/B1: 2.17607  Sterimol/B2: 3.24401  Sterimol/B3: 5.05217
  Sterimol/B4: 5.45714  Sterimol/L: 13.8642 
 
 Surface and Volume Properties
  Accessible surface: 466.431  Positive charged surface: 323.292  Negative charged surface: 143.139  Volume: 236
  Hydrophobic surface: 273.975  Hydrophilic surface: 192.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01724814
FDA-ZINC00000746