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NCID-ZINC01600101

 MMsINC code: MMs02253300
Type: Neutral
Formula: C6H6BrO3P
SMILES:   Brc1ccccc1P(O)(O)=O
InChI:   InChI=1/C6H6BrO3P/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.989 g/mol  logS: -1.83527  SlogP: 0.1819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677594  Sterimol/B1: 2.42365  Sterimol/B2: 2.49211  Sterimol/B3: 3.6532
  Sterimol/B4: 6.20986  Sterimol/L: 10.0081 
 
 Surface and Volume Properties
  Accessible surface: 348.118  Positive charged surface: 134.12  Negative charged surface: 213.998  Volume: 157.125
  Hydrophobic surface: 226.732  Hydrophilic surface: 121.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.