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ASINEX-ZINC00845398

 MMsINC code: MMs00189704
Type: Neutral
Formula: C16H14BrNO4
SMILES:   Brc1cc2c(noc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C16H14BrNO4/c1-19-13-6-9(7-14(20-2)16(13)21-3)15-11-8-10(17)4-5-12(11)18-22-15/h4-8H,1-3H3

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Potential Energy
Epot(MMFF94)=123.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.195 g/mol  logS: -5.51462  SlogP: 4.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611274  Sterimol/B1: 2.09501  Sterimol/B2: 3.6323  Sterimol/B3: 4.18541
  Sterimol/B4: 9.31109  Sterimol/L: 14.9929 
 
 Surface and Volume Properties
  Accessible surface: 556.522  Positive charged surface: 339.183  Negative charged surface: 212.062  Volume: 294.375
  Hydrophobic surface: 499.724  Hydrophilic surface: 56.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.