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


PUBCHEM-ZINC06032013

 MMsINC code: MMs03504692
Type: Ionized
Formula: C12H18NO4+
SMILES:   O1C(C(O)(C)c2ccccc2)C([NH3+])C(O)C1O
InChI:   InChI=1/C12H17NO4/c1-12(16,7-5-3-2-4-6-7)10-8(13)9(14)11(15)17-10/h2-6,8-11,14-16H,13H2,1H3/p+1/t8-,9+,10-,11-,12-/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)=59.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -0.91721  SlogP: -1.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172005  Sterimol/B1: 2.12725  Sterimol/B2: 2.72637  Sterimol/B3: 4.24511
  Sterimol/B4: 6.43795  Sterimol/L: 12.6476 
 
 Surface and Volume Properties
  Accessible surface: 442.106  Positive charged surface: 314.282  Negative charged surface: 127.825  Volume: 227.125
  Hydrophobic surface: 258.975  Hydrophilic surface: 183.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03504691
PUBCHEM-ZINC06032013