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


PUBCHEM-ZINC06302388

 MMsINC code: MMs03667707
Type: Ionized
Formula: C28H35N2O7+
SMILES:   O1CC[NH+](CC1)CCCN1C(C(C(=O)c2cc(C)c(OC)cc2)=C(O)C1=O)c1ccc(
OC)cc1OC
InChI:   InChI=1/C28H34N2O7/c1-18-16-19(6-9-22(18)35-3)26(31)24-25(21-8-7-20(34-2)17-23(21)36-4)30(28(33)27(24)32)11-5-10-29-12-14-37-15-13-29/h6-9,16-17,25,32H,5,10-15H2,1-4H3/p+1/t25-/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)=119.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.595 g/mol  logS: -4.54096  SlogP: 1.99982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219052  Sterimol/B1: 4.27794  Sterimol/B2: 5.02196  Sterimol/B3: 7.13525
  Sterimol/B4: 11.0444  Sterimol/L: 16.9312 
 
 Surface and Volume Properties
  Accessible surface: 816.251  Positive charged surface: 635.012  Negative charged surface: 181.239  Volume: 498.625
  Hydrophobic surface: 658.44  Hydrophilic surface: 157.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs03667703
PUBCHEM-ZINC06302388