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NCID-ZINC01592242

 MMsINC code: MMs02246791
Type: Neutral
Formula: C12H12BrO3P
SMILES:   Brc1cc(C)c(c2c1cccc2)CP(O)(O)=O
InChI:   InChI=1/C12H12BrO3P/c1-8-6-12(13)10-5-3-2-4-9(10)11(8)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=23.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.103 g/mol  logS: -4.13111  SlogP: 2.78462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098932  Sterimol/B1: 2.63182  Sterimol/B2: 3.03358  Sterimol/B3: 3.70045
  Sterimol/B4: 6.86607  Sterimol/L: 11.3613 
 
 Surface and Volume Properties
  Accessible surface: 441.648  Positive charged surface: 180.52  Negative charged surface: 252.027  Volume: 241
  Hydrophobic surface: 325.356  Hydrophilic surface: 116.292
 
 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.