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FDA-ZINC00608205

 MMsINC code: MMs01725253
Type: Neutral
Formula: C17H12Br2O3
SMILES:   Brc1cc(cc(Br)c1O)C(=O)c1c2c(oc1CC)cccc2
InChI:   InChI=1/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

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Potential Energy
Epot(MMFF94)=71.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.088 g/mol  logS: -7.23701  SlogP: 5.45677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17058  Sterimol/B1: 2.38209  Sterimol/B2: 3.8658  Sterimol/B3: 5.35582
  Sterimol/B4: 8.68288  Sterimol/L: 14.4088 
 
 Surface and Volume Properties
  Accessible surface: 570.358  Positive charged surface: 231.299  Negative charged surface: 335.78  Volume: 313.125
  Hydrophobic surface: 476.57  Hydrophilic surface: 93.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.