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PUBCHEM-ZINC02821355

 MMsINC code: MMs02932501
Type: Neutral
Formula: C16H12BrNO4
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/C=C/c1ccccc1)\C(O)=O
InChI:   InChI=1/C16H12BrNO4/c17-14-10-9-13(22-14)15(19)18-12(16(20)21)8-4-7-11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,20,21)/b7-4+,12-8-

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Potential Energy
Epot(MMFF94)=72.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.179 g/mol  logS: -5.83861  SlogP: 3.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337637  Sterimol/B1: 3.14378  Sterimol/B2: 3.87532  Sterimol/B3: 4.96713
  Sterimol/B4: 8.37235  Sterimol/L: 14.2645 
 
 Surface and Volume Properties
  Accessible surface: 580.507  Positive charged surface: 242.699  Negative charged surface: 337.808  Volume: 294.375
  Hydrophobic surface: 448.418  Hydrophilic surface: 132.089
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02932502
PUBCHEM-ZINC02821355