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


PUBCHEM-ZINC03690818

 MMsINC code: MMs03043864
Type: Neutral
Formula: C20H24ClNO4
SMILES:   Clc1cc(C2NCCc3c2cc(OCC)c(OC)c3)c(OC)cc1OC
InChI:   InChI=1/C20H24ClNO4/c1-5-26-19-10-13-12(8-18(19)25-4)6-7-22-20(13)14-9-15(21)17(24-3)11-16(14)23-2/h8-11,20,22H,5-7H2,1-4H3/t20-/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)=133.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.868 g/mol  logS: -4.34017  SlogP: 4.09507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150265  Sterimol/B1: 2.08629  Sterimol/B2: 4.62847  Sterimol/B3: 4.84996
  Sterimol/B4: 10.3685  Sterimol/L: 15.1367 
 
 Surface and Volume Properties
  Accessible surface: 612.719  Positive charged surface: 452.077  Negative charged surface: 160.642  Volume: 355
  Hydrophobic surface: 554.014  Hydrophilic surface: 58.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03043865
PUBCHEM-ZINC03690818