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


NCID-ZINC04416630

 MMsINC code: MMs02386397
Type: Ionized
Formula: C32H32NO11+
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1[NH+](CCc2c1c(OC)c1OCOc1c2C1OC(
=O)c2c1ccc(OC)c2OC)C
InChI:   InChI=1/C32H31NO11/c1-33-12-11-14-19(23(33)25-16-8-10-18(37-3)27(39-5)22(16)32(35)44-25)28(40-6)30-29(41-13-42-30)20(14)24-15-7-9-17(36-2)26(38-4)21(15)31(34)43-24/h7-10,23-25H,11-13H2,1-6H3/p+1/t23-,24-,25-/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)=180.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 606.604 g/mol  logS: -6.19331  SlogP: 3.02817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871464  Sterimol/B1: 2.6234  Sterimol/B2: 3.14199  Sterimol/B3: 6.79479
  Sterimol/B4: 8.10529  Sterimol/L: 22.1112 
 
 Surface and Volume Properties
  Accessible surface: 850.508  Positive charged surface: 687.107  Negative charged surface: 163.401  Volume: 544.75
  Hydrophobic surface: 677.58  Hydrophilic surface: 172.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02386396
NCID-ZINC04416630