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


PUBCHEM-ZINC01017197

 MMsINC code: MMs02757812
Type: Neutral
Formula: C15H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc(ccc1)C(O)C
InChI:   InChI=1/C15H14BrNO2/c1-10(18)12-3-2-4-14(9-12)17-15(19)11-5-7-13(16)8-6-11/h2-10,18H,1H3,(H,17,19)/t10-/m1/s1

Download   format file 
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)=67.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.186 g/mol  logS: -4.54349  SlogP: 3.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417149  Sterimol/B1: 2.18405  Sterimol/B2: 3.04545  Sterimol/B3: 4.12757
  Sterimol/B4: 5.60545  Sterimol/L: 16.9351 
 
 Surface and Volume Properties
  Accessible surface: 521.207  Positive charged surface: 250.682  Negative charged surface: 270.525  Volume: 268.75
  Hydrophobic surface: 416.334  Hydrophilic surface: 104.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.