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


NCID-ZINC04804230

 MMsINC code: MMs02408516
Type: Ionized
Formula: C22H28NO7+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C(O)c1ccc(OC)c(OC)c1CO)c2OC
InChI:   InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3/p+1/t18-,19-/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)=117.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.466 g/mol  logS: -2.85843  SlogP: 1.23627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914006  Sterimol/B1: 2.40424  Sterimol/B2: 3.35995  Sterimol/B3: 5.59252
  Sterimol/B4: 7.42274  Sterimol/L: 17.4895 
 
 Surface and Volume Properties
  Accessible surface: 639.896  Positive charged surface: 547.839  Negative charged surface: 92.0568  Volume: 394.5
  Hydrophobic surface: 506.25  Hydrophilic surface: 133.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs02408515
NCID-ZINC04804230