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NCID-ZINC01693870

 MMsINC code: MMs02325280
Type: Neutral
Formula: C6H6BrO3P
SMILES:   Brc1cc(P(O)(O)=O)ccc1
InChI:   InChI=1/C6H6BrO3P/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-29.1112 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: 0.0823181  Sterimol/B1: 2.47318  Sterimol/B2: 3.12328  Sterimol/B3: 3.37141
  Sterimol/B4: 6.21838  Sterimol/L: 9.99096 
 
 Surface and Volume Properties
  Accessible surface: 361.264  Positive charged surface: 129.068  Negative charged surface: 232.196  Volume: 160.875
  Hydrophobic surface: 225.712  Hydrophilic surface: 135.552
 
 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.