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ACROSORGANICS-ZINC01641112

 MMsINC code: MMs00010095
Type: Neutral
Formula: C15H12Br2O
SMILES:   BrC(C(Br)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12Br2O/c16-13(11-7-3-1-4-8-11)14(17)15(18)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=86.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.068 g/mol  logS: -5.64475  SlogP: 5.2844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393581  Sterimol/B1: 3.30713  Sterimol/B2: 3.39339  Sterimol/B3: 4.30598
  Sterimol/B4: 5.70677  Sterimol/L: 14.3124 
 
 Surface and Volume Properties
  Accessible surface: 490.635  Positive charged surface: 192.724  Negative charged surface: 297.911  Volume: 276.125
  Hydrophobic surface: 344.464  Hydrophilic surface: 146.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.