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CHEMBRIDGE-ZINC00665494

 MMsINC code: MMs00638641
Type: Neutral
Formula: C18H13BrO4
SMILES:   Brc1cc(cc(OCC)c1O)C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C18H13BrO4/c1-2-23-15-9-10(8-14(19)18(15)22)7-13-16(20)11-5-3-4-6-12(11)17(13)21/h3-9,22H,2H2,1H3

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Potential Energy
Epot(MMFF94)=100.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.202 g/mol  logS: -5.53288  SlogP: 4.016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472659  Sterimol/B1: 2.43122  Sterimol/B2: 2.97278  Sterimol/B3: 4.20874
  Sterimol/B4: 7.72449  Sterimol/L: 16.8212 
 
 Surface and Volume Properties
  Accessible surface: 566.949  Positive charged surface: 294.894  Negative charged surface: 272.055  Volume: 303.625
  Hydrophobic surface: 430.972  Hydrophilic surface: 135.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.