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


IBS-ZINC06760760

 MMsINC code: MMs01971387
Type: Ionized
Formula: C23H25ClNO4+
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OCC[NH+]3CC(OC(C3)C)C)c2)C1=O
InChI:   InChI=1/C23H24ClNO4/c1-15-12-25(13-16(2)29-15)9-10-27-19-7-8-20-22(11-19)28-14-21(23(20)26)17-3-5-18(24)6-4-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3/p+1/t15-,16-/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)=112.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.909 g/mol  logS: -5.86335  SlogP: 3.0271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457679  Sterimol/B1: 2.35954  Sterimol/B2: 2.47656  Sterimol/B3: 5.76272
  Sterimol/B4: 6.46668  Sterimol/L: 22.0738 
 
 Surface and Volume Properties
  Accessible surface: 698.498  Positive charged surface: 428.909  Negative charged surface: 269.589  Volume: 393.125
  Hydrophobic surface: 602.103  Hydrophilic surface: 96.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01971386
IBS-ZINC06760760