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NCID-ZINC01671974

 MMsINC code: MMs02308064
Type: Neutral
Formula: C16H12Br2O4
SMILES:   BrC(C(=O)c1ccc(O)cc1)C(Br)C(=O)c1ccc(O)cc1
InChI:   InChI=1/C16H12Br2O4/c17-13(15(21)9-1-5-11(19)6-2-9)14(18)16(22)10-3-7-12(20)8-4-10/h1-8,13-14,19-20H/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=257.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.076 g/mol  logS: -5.2522  SlogP: 4.5302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0350957  Sterimol/B1: 3.65567  Sterimol/B2: 4.05461  Sterimol/B3: 4.0751
  Sterimol/B4: 5.37198  Sterimol/L: 14.3801 
 
 Surface and Volume Properties
  Accessible surface: 508.129  Positive charged surface: 227.91  Negative charged surface: 280.219  Volume: 291.5
  Hydrophobic surface: 245.819  Hydrophilic surface: 262.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02308065
NCID-ZINC01671974