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


PUBCHEM-ZINC06050072

 MMsINC code: MMs03514700
Type: Neutral
Formula: C23H28ClNO3
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2ccc(cc2)C(C)C)c(OC)cc1
InChI:   InChI=1/C23H28ClNO3/c1-15(2)16-7-9-17(10-8-16)22(19-14-18(24)11-12-21(19)28-3)25-13-5-4-6-20(25)23(26)27/h7-12,14-15,20,22H,4-6,13H2,1-3H3,(H,26,27)/t20-,22-/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)=117.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.934 g/mol  logS: -6.06325  SlogP: 5.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195855  Sterimol/B1: 3.8929  Sterimol/B2: 4.93135  Sterimol/B3: 5.04553
  Sterimol/B4: 7.12663  Sterimol/L: 14.7878 
 
 Surface and Volume Properties
  Accessible surface: 652.671  Positive charged surface: 429.635  Negative charged surface: 223.036  Volume: 392.125
  Hydrophobic surface: 546.808  Hydrophilic surface: 105.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.