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


CHEMBLOCK-ZINC04074251

 MMsINC code: MMs00542044
Type: Neutral
Formula: C25H27NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CCCCCC)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H27NO5/c1-3-4-5-6-13-26-22(18-11-12-19-20(14-18)31-15-30-19)21(24(28)25(26)29)23(27)17-9-7-16(2)8-10-17/h7-12,14,22,28H,3-6,13,15H2,1-2H3/t22-/m0/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)=82.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -6.36626  SlogP: 4.97782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228532  Sterimol/B1: 3.83639  Sterimol/B2: 4.90279  Sterimol/B3: 7.77392
  Sterimol/B4: 9.02877  Sterimol/L: 17.0513 
 
 Surface and Volume Properties
  Accessible surface: 729.865  Positive charged surface: 478.03  Negative charged surface: 251.835  Volume: 410.25
  Hydrophobic surface: 547.008  Hydrophilic surface: 182.857
 
 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


MMs00542047
CHEMBLOCK-ZINC04074251


MMs00542045
CHEMBLOCK-ZINC04074251


MMs00542046
CHEMBLOCK-ZINC04074251