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APOLLO-ZINC01065953

 MMsINC code: MMs00049036
Type: Neutral
Formula: C15H10Br3NO
SMILES:   Brc1cc(Br)cc2c1n(c1c2cc(Br)cc1)CC1OC1
InChI:   InChI=1/C15H10Br3NO/c16-8-1-2-14-11(3-8)12-4-9(17)5-13(18)15(12)19(14)6-10-7-20-10/h1-5,10H,6-7H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.963 g/mol  logS: -6.97812  SlogP: 5.7472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598639  Sterimol/B1: 2.66651  Sterimol/B2: 2.69452  Sterimol/B3: 3.09048
  Sterimol/B4: 10.2432  Sterimol/L: 12.6677 
 
 Surface and Volume Properties
  Accessible surface: 536.515  Positive charged surface: 148.836  Negative charged surface: 375.955  Volume: 308.125
  Hydrophobic surface: 515.606  Hydrophilic surface: 20.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.