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PUBCHEM-ZINC02078461

 MMsINC code: MMs02870207
Type: Neutral
Formula: C18H16Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OCC=C)c(OC)cc1
InChI:   InChI=1/C18H16Br2N2O3/c1-3-8-25-16-6-4-13(19)9-12(16)11-21-22-18(23)15-10-14(20)5-7-17(15)24-2/h3-7,9-11H,1,8H2,2H3,(H,22,23)/b21-11+

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Potential Energy
Epot(MMFF94)=118.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.145 g/mol  logS: -6.31592  SlogP: 4.5489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0093567  Sterimol/B1: 2.44617  Sterimol/B2: 2.7773  Sterimol/B3: 3.88067
  Sterimol/B4: 8.93687  Sterimol/L: 17.1249 
 
 Surface and Volume Properties
  Accessible surface: 665.239  Positive charged surface: 328.393  Negative charged surface: 336.846  Volume: 361.125
  Hydrophobic surface: 552.868  Hydrophilic surface: 112.371
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.