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


PUBCHEM-ZINC03690811

 MMsINC code: MMs03043856
Type: Neutral
Formula: C17H18ClNO4
SMILES:   Clc1cc(C2NCCc3c2cc(O)c(O)c3)c(OC)cc1OC
InChI:   InChI=1/C17H18ClNO4/c1-22-15-8-16(23-2)12(18)6-11(15)17-10-7-14(21)13(20)5-9(10)3-4-19-17/h5-8,17,19-21H,3-4H2,1-2H3/t17-/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)=110.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.787 g/mol  logS: -3.1883  SlogP: 3.09897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184969  Sterimol/B1: 2.35151  Sterimol/B2: 3.93613  Sterimol/B3: 6.30935
  Sterimol/B4: 7.21943  Sterimol/L: 13.9302 
 
 Surface and Volume Properties
  Accessible surface: 554.976  Positive charged surface: 379.135  Negative charged surface: 175.841  Volume: 299.25
  Hydrophobic surface: 436.423  Hydrophilic surface: 118.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03043857
PUBCHEM-ZINC03690811