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NCID-ZINC04962882

 MMsINC code: MMs02419508
Type: Neutral
Formula: C13H7Br2FO
SMILES:   Brc1cc(F)c-2c(c1)C(O)c1cc(Br)ccc1-2
InChI:   InChI=1/C13H7Br2FO/c14-6-1-2-8-9(3-6)13(17)10-4-7(15)5-11(16)12(8)10/h1-5,13,17H/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.004 g/mol  logS: -6.18044  SlogP: 4.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191674  Sterimol/B1: 2.64254  Sterimol/B2: 2.66771  Sterimol/B3: 3.13515
  Sterimol/B4: 5.72366  Sterimol/L: 14.9743 
 
 Surface and Volume Properties
  Accessible surface: 461.518  Positive charged surface: 139.702  Negative charged surface: 310.014  Volume: 242.25
  Hydrophobic surface: 417.251  Hydrophilic surface: 44.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.