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ALFAAESAR-ZINC02560071

 MMsINC code: MMs00023667
Type: Neutral
Formula: C7H16BrO3P
SMILES:   BrCP(OC(C)C)(OC(C)C)=O
InChI:   InChI=1/C7H16BrO3P/c1-6(2)10-12(9,5-8)11-7(3)4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.08 g/mol  logS: -1.71925  SlogP: 2.3117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166229  Sterimol/B1: 2.0708  Sterimol/B2: 3.08476  Sterimol/B3: 4.70599
  Sterimol/B4: 6.93712  Sterimol/L: 11.5113 
 
 Surface and Volume Properties
  Accessible surface: 432.236  Positive charged surface: 250.003  Negative charged surface: 182.233  Volume: 209.25
  Hydrophobic surface: 249.584  Hydrophilic surface: 182.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.