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


PUBCHEM-ZINC06320248

 MMsINC code: MMs03671220
Type: Ionized
Formula: C28H35N2O8+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(C)c(OC)cc2)=C(O)C1=O)c1cc(OC
)c(OC)c(OC)c1
InChI:   InChI=1/C28H34N2O8/c1-17-14-18(6-7-20(17)34-2)25(31)23-24(19-15-21(35-3)27(37-5)22(16-19)36-4)30(28(33)26(23)32)9-8-29-10-12-38-13-11-29/h6-7,14-16,24,32H,8-13H2,1-5H3/p+1/t24-/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)=160.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.594 g/mol  logS: -4.38957  SlogP: 1.61832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.371767  Sterimol/B1: 4.99941  Sterimol/B2: 6.04304  Sterimol/B3: 7.64838
  Sterimol/B4: 7.90409  Sterimol/L: 16.7121 
 
 Surface and Volume Properties
  Accessible surface: 800.269  Positive charged surface: 648.992  Negative charged surface: 151.277  Volume: 506.625
  Hydrophobic surface: 639.039  Hydrophilic surface: 161.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03671214
PUBCHEM-ZINC06320248