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


PUBCHEM-ZINC06193522

 MMsINC code: MMs03593996
Type: Ionized
Formula: C27H35N2O6+
SMILES:   O(CC)c1cc(ccc1O)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1cc(C)c(
OC)cc1
InChI:   InChI=1/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-11-20(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)19-10-12-21(34-5)17(4)15-19/h9-12,15-16,23-24,30H,6-8,13-14H2,1-5H3/p+1/t23-,24+/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)=95.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -4.51535  SlogP: 2.07962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165227  Sterimol/B1: 3.34907  Sterimol/B2: 6.18761  Sterimol/B3: 6.57876
  Sterimol/B4: 7.68104  Sterimol/L: 19.0241 
 
 Surface and Volume Properties
  Accessible surface: 833.23  Positive charged surface: 572.328  Negative charged surface: 260.902  Volume: 481.25
  Hydrophobic surface: 623.628  Hydrophilic surface: 209.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03593991
PUBCHEM-ZINC06193522