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


PUBCHEM-ZINC06094022

 MMsINC code: MMs03540186
Type: Ionized
Formula: C21H16NO5+
SMILES:   O1C2(c3c(cc(cc3)C[NH3+])C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1
InChI:   InChI=1/C21H15NO5/c22-10-11-1-4-15-14(7-11)20(25)27-21(15)16-5-2-12(23)8-18(16)26-19-9-13(24)3-6-17(19)21/h1-9,23-24H,10,22H2/p+1

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)=67.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.361 g/mol  logS: -4.89039  SlogP: 2.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165797  Sterimol/B1: 2.5248  Sterimol/B2: 5.78109  Sterimol/B3: 6.71737
  Sterimol/B4: 7.59384  Sterimol/L: 13.8909 
 
 Surface and Volume Properties
  Accessible surface: 579.711  Positive charged surface: 349.473  Negative charged surface: 230.238  Volume: 327.25
  Hydrophobic surface: 350.961  Hydrophilic surface: 228.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03540185
PUBCHEM-ZINC06094022