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NCID-ZINC01723485

 MMsINC code: MMs02347751
Type: Neutral
Formula: C7H16BrO3P
SMILES:   BrCCCP(OCC)(OCC)=O
InChI:   InChI=1/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.04192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.08 g/mol  logS: -1.5611  SlogP: 1.9673  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898287  Sterimol/B1: 2.47564  Sterimol/B2: 2.6209  Sterimol/B3: 4.00758
  Sterimol/B4: 7.61789  Sterimol/L: 13.6476 
 
 Surface and Volume Properties
  Accessible surface: 462.961  Positive charged surface: 276.95  Negative charged surface: 186.011  Volume: 212.125
  Hydrophobic surface: 282.932  Hydrophilic surface: 180.029
 
 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.