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


PUBCHEM-ZINC06159422

 MMsINC code: MMs03570545
Type: Neutral
Formula: C25H28ClNO3
SMILES:   Clc1ccc(cc1)-c1n(CCOc2ccc(cc2)C(C)(C)C)c(cc1)CCC(O)=O
InChI:   InChI=1/C25H28ClNO3/c1-25(2,3)19-6-12-22(13-7-19)30-17-16-27-21(11-15-24(28)29)10-14-23(27)18-4-8-20(26)9-5-18/h4-10,12-14H,11,15-17H2,1-3H3,(H,28,29)

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)=99.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.956 g/mol  logS: -6.78159  SlogP: 6.46857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810758  Sterimol/B1: 4.01324  Sterimol/B2: 4.34968  Sterimol/B3: 7.11471
  Sterimol/B4: 8.86289  Sterimol/L: 16.2584 
 
 Surface and Volume Properties
  Accessible surface: 726.73  Positive charged surface: 400.196  Negative charged surface: 326.534  Volume: 416.875
  Hydrophobic surface: 563.088  Hydrophilic surface: 163.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03570546
PUBCHEM-ZINC06159422