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


PUBCHEM-ZINC06196411

 MMsINC code: MMs03601214
Type: Ionized
Formula: C27H33N2O6+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2cc(C)c(OC)cc2)=C(O)C1=O)c1ccc(O
CC)cc1
InChI:   InChI=1/C27H32N2O6/c1-4-35-21-8-5-19(6-9-21)24-23(25(30)20-7-10-22(33-3)18(2)17-20)26(31)27(32)29(24)12-11-28-13-15-34-16-14-28/h5-10,17,24,31H,4,11-16H2,1-3H3/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)=126.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.569 g/mol  logS: -4.61602  SlogP: 1.99122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166346  Sterimol/B1: 2.45097  Sterimol/B2: 3.01009  Sterimol/B3: 7.47917
  Sterimol/B4: 14.6125  Sterimol/L: 17.5013 
 
 Surface and Volume Properties
  Accessible surface: 819.289  Positive charged surface: 608.501  Negative charged surface: 210.788  Volume: 472.375
  Hydrophobic surface: 647.343  Hydrophilic surface: 171.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03601208
PUBCHEM-ZINC06196411