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


IBS-ZINC02282015

 MMsINC code: MMs01823089
Type: Neutral
Formula: C15H24BrO4P
SMILES:   Brc1ccc(cc1)C(P(OCCCC)(OCCCC)=O)O
InChI:   InChI=1/C15H24BrO4P/c1-3-5-11-19-21(18,20-12-6-4-2)15(17)13-7-9-14(16)10-8-13/h7-10,15,17H,3-6,11-12H2,1-2H3/t15-/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)=57.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.231 g/mol  logS: -4.23626  SlogP: 4.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701577  Sterimol/B1: 2.30003  Sterimol/B2: 3.40319  Sterimol/B3: 3.42187
  Sterimol/B4: 10.6272  Sterimol/L: 17.8885 
 
 Surface and Volume Properties
  Accessible surface: 633.446  Positive charged surface: 381.32  Negative charged surface: 252.127  Volume: 331.25
  Hydrophobic surface: 522.102  Hydrophilic surface: 111.344
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.