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


PUBCHEM-ZINC01998693

 MMsINC code: MMs02841131
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1cc(OC)ccc1C(O)C([NH3+])C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/t7-,11-/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)=48.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.25084  SlogP: 0.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119082  Sterimol/B1: 2.30912  Sterimol/B2: 2.60021  Sterimol/B3: 5.11375
  Sterimol/B4: 6.84277  Sterimol/L: 13.1447 
 
 Surface and Volume Properties
  Accessible surface: 440.531  Positive charged surface: 368.346  Negative charged surface: 72.1851  Volume: 218.75
  Hydrophobic surface: 319.798  Hydrophilic surface: 120.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02841130
PUBCHEM-ZINC01998693