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


OTAVA-ZINC00941754

 MMsINC code: MMs02556856
Type: Neutral
Formula: C25H19BrN2O5
SMILES:   Brc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C25H19BrN2O5/c26-17-10-12-18(13-11-17)27-22(29)15-33-25(32)21(14-16-6-2-1-3-7-16)28-23(30)19-8-4-5-9-20(19)24(28)31/h1-13,21H,14-15H2,(H,27,29)/t21-/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)=105.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.34 g/mol  logS: -7.25909  SlogP: 3.83827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519796  Sterimol/B1: 2.63794  Sterimol/B2: 3.46756  Sterimol/B3: 4.45945
  Sterimol/B4: 9.44046  Sterimol/L: 21.0175 
 
 Surface and Volume Properties
  Accessible surface: 746.786  Positive charged surface: 357.095  Negative charged surface: 389.691  Volume: 425.75
  Hydrophobic surface: 624.875  Hydrophilic surface: 121.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.