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


PUBCHEM-ZINC06174773

 MMsINC code: MMs03580819
Type: Neutral
Formula: C21H24ClNO4
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(OC)ccc2)c(OC)cc1
InChI:   InChI=1/C21H24ClNO4/c1-26-17-5-3-4-15(12-17)20(18-13-16(22)6-7-19(18)27-2)23-10-8-14(9-11-23)21(24)25/h3-7,12-14,20H,8-11H2,1-2H3,(H,24,25)/t20-/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)=86.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.879 g/mol  logS: -4.16398  SlogP: 4.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165193  Sterimol/B1: 2.43291  Sterimol/B2: 3.93482  Sterimol/B3: 5.60914
  Sterimol/B4: 9.69854  Sterimol/L: 16.057 
 
 Surface and Volume Properties
  Accessible surface: 633.42  Positive charged surface: 425.312  Negative charged surface: 208.108  Volume: 365
  Hydrophobic surface: 533.054  Hydrophilic surface: 100.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.