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


PUBCHEM-ZINC06155881

 MMsINC code: MMs03567792
Type: Neutral
Formula: C21H24ClNO4
SMILES:   Clc1cc(C(N2CCCC2C(O)=O)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C21H24ClNO4/c1-3-27-19-10-9-15(22)13-17(19)20(14-6-4-7-16(12-14)26-2)23-11-5-8-18(23)21(24)25/h4,6-7,9-10,12-13,18,20H,3,5,8,11H2,1-2H3,(H,24,25)/t18-,20+/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)=115.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.879 g/mol  logS: -4.73471  SlogP: 4.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354876  Sterimol/B1: 2.1862  Sterimol/B2: 2.46757  Sterimol/B3: 9.05784
  Sterimol/B4: 10.0514  Sterimol/L: 14.1225 
 
 Surface and Volume Properties
  Accessible surface: 634.266  Positive charged surface: 420.102  Negative charged surface: 214.163  Volume: 364.625
  Hydrophobic surface: 538.736  Hydrophilic surface: 95.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03567793
PUBCHEM-ZINC06155881