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IBS-ZINC02275019

 MMsINC code: MMs01821489
Type: Neutral
Formula: C16H10Br2O3
SMILES:   Brc1c2c(occ2C(=O)c2ccc(cc2)C)cc(Br)c1O
InChI:   InChI=1/C16H10Br2O3/c1-8-2-4-9(5-3-8)15(19)10-7-21-12-6-11(17)16(20)14(18)13(10)12/h2-7,20H,1H3

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Potential Energy
Epot(MMFF94)=75.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.061 g/mol  logS: -7.19577  SlogP: 5.20282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122271  Sterimol/B1: 2.69457  Sterimol/B2: 3.41281  Sterimol/B3: 5.0385
  Sterimol/B4: 6.26657  Sterimol/L: 14.7471 
 
 Surface and Volume Properties
  Accessible surface: 520.475  Positive charged surface: 206.639  Negative charged surface: 311.039  Volume: 294.375
  Hydrophobic surface: 442.407  Hydrophilic surface: 78.068
 
 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.