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NCID-ZINC01726094

 MMsINC code: MMs02349811
Type: Neutral
Formula: C10H14BrO3P
SMILES:   Brc1ccccc1P(OCC)(OCC)=O
InChI:   InChI=1/C10H14BrO3P/c1-3-13-15(12,14-4-2)10-8-6-5-7-9(10)11/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.097 g/mol  logS: -3.18005  SlogP: 2.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149375  Sterimol/B1: 2.31556  Sterimol/B2: 2.52652  Sterimol/B3: 5.51914
  Sterimol/B4: 8.07261  Sterimol/L: 11.9922 
 
 Surface and Volume Properties
  Accessible surface: 467.87  Positive charged surface: 260.846  Negative charged surface: 207.024  Volume: 232.875
  Hydrophobic surface: 399.456  Hydrophilic surface: 68.414
 
 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.