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ASINEX-ZINC00726995

 MMsINC code: MMs00155332
Type: Neutral
Formula: C19H14BrNO4
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C19H14BrNO4/c1-12-17(18(21-25-12)14-5-3-2-4-6-14)19(23)24-11-16(22)13-7-9-15(20)10-8-13/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=88.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.228 g/mol  logS: -6.31117  SlogP: 4.45222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654133  Sterimol/B1: 2.26676  Sterimol/B2: 3.82364  Sterimol/B3: 3.88495
  Sterimol/B4: 10.2608  Sterimol/L: 17.3489 
 
 Surface and Volume Properties
  Accessible surface: 615.346  Positive charged surface: 252.828  Negative charged surface: 362.518  Volume: 329.875
  Hydrophobic surface: 522.015  Hydrophilic surface: 93.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.