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ACROSORGANICS-ZINC01641073

 MMsINC code: MMs00010090
Type: Neutral
Formula: C6H14BrO3P
SMILES:   BrCCP(OCC)(OCC)=O
InChI:   InChI=1/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.53674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.053 g/mol  logS: -1.35933  SlogP: 1.5772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222292  Sterimol/B1: 2.2822  Sterimol/B2: 2.7033  Sterimol/B3: 4.63186
  Sterimol/B4: 8.20382  Sterimol/L: 11.0735 
 
 Surface and Volume Properties
  Accessible surface: 429.322  Positive charged surface: 247.787  Negative charged surface: 181.535  Volume: 194.375
  Hydrophobic surface: 250.246  Hydrophilic surface: 179.076
 
 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.