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CHEMBRIDGE-ZINC00378281

 MMsINC code: MMs00611434
Type: Neutral
Formula: C16H9BrO3
SMILES:   Brc1cc(ccc1O)C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C16H9BrO3/c17-13-8-9(5-6-14(13)18)7-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-8,18H

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Potential Energy
Epot(MMFF94)=85.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.149 g/mol  logS: -5.15529  SlogP: 3.6173  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313149  Sterimol/B1: 2.92324  Sterimol/B2: 3.68648  Sterimol/B3: 3.77148
  Sterimol/B4: 4.90326  Sterimol/L: 15.4917 
 
 Surface and Volume Properties
  Accessible surface: 494.984  Positive charged surface: 222.802  Negative charged surface: 272.182  Volume: 260.375
  Hydrophobic surface: 383.215  Hydrophilic surface: 111.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.