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


PEPTECH-ZINC02504869

 MMsINC code: MMs02616555
Type: Ionized
Formula: C25H21BrNO4-
SMILES:   Brc1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C25H22BrNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/p-1/t17-/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)=60.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.35 g/mol  logS: -7.15061  SlogP: 4.03887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541624  Sterimol/B1: 2.40462  Sterimol/B2: 3.30238  Sterimol/B3: 5.57828
  Sterimol/B4: 9.08539  Sterimol/L: 16.1174 
 
 Surface and Volume Properties
  Accessible surface: 704.711  Positive charged surface: 342.273  Negative charged surface: 351.835  Volume: 418.125
  Hydrophobic surface: 587.873  Hydrophilic surface: 116.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02616554
PEPTECH-ZINC02504869