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PUBCHEM-ZINC02898139

 MMsINC code: MMs02956013
Type: Neutral
Formula: C16H11Br4NO3
SMILES:   Brc1c(C(=O)Nc2cc(ccc2)CC)c(C(O)=O)c(Br)c(Br)c1Br
InChI:   InChI=1/C16H11Br4NO3/c1-2-7-4-3-5-8(6-7)21-15(22)9-10(16(23)24)12(18)14(20)13(19)11(9)17/h3-6H,2H2,1H3,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=77.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.884 g/mol  logS: -8.67497  SlogP: 6.24947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590014  Sterimol/B1: 3.56797  Sterimol/B2: 3.64976  Sterimol/B3: 4.45187
  Sterimol/B4: 6.69146  Sterimol/L: 16.3581 
 
 Surface and Volume Properties
  Accessible surface: 626.767  Positive charged surface: 218.61  Negative charged surface: 408.157  Volume: 362.625
  Hydrophobic surface: 502.174  Hydrophilic surface: 124.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02956014
PUBCHEM-ZINC02898139