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


ACROSORGANICS-ZINC04284495

 MMsINC code: MMs00018150
Type: Neutral
Formula: C13H13BrClNO5
SMILES:   Brc1ccc2[nH]cc(OC3OCC(O)C(O)C3O)c2c1Cl
InChI:   InChI=1/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11+,12-,13+/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)=88.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.606 g/mol  logS: -3.11443  SlogP: 1.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043243  Sterimol/B1: 2.92876  Sterimol/B2: 3.18826  Sterimol/B3: 3.2184
  Sterimol/B4: 6.06926  Sterimol/L: 14.8327 
 
 Surface and Volume Properties
  Accessible surface: 519.736  Positive charged surface: 266.823  Negative charged surface: 246.826  Volume: 277.875
  Hydrophobic surface: 340.338  Hydrophilic surface: 179.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.