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


PEPTECH-ZINC02385811

 MMsINC code: MMs02616265
Type: Neutral
Formula: C25H22BrNO4
SMILES:   Brc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/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)=74.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.358 g/mol  logS: -6.89016  SlogP: 5.37357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149244  Sterimol/B1: 3.56519  Sterimol/B2: 4.79529  Sterimol/B3: 5.8402
  Sterimol/B4: 8.41677  Sterimol/L: 15.5438 
 
 Surface and Volume Properties
  Accessible surface: 690.495  Positive charged surface: 352.354  Negative charged surface: 328.598  Volume: 418.625
  Hydrophobic surface: 572.795  Hydrophilic surface: 117.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02616266
PEPTECH-ZINC02385811