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PUBCHEM-ZINC02994420

 MMsINC code: MMs02976925
Type: Neutral
Formula: C14H10BrNO4
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/c1ccccc1)\C(O)=O
InChI:   InChI=1/C14H10BrNO4/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-8H,(H,16,17)(H,18,19)/b10-8-

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Potential Energy
Epot(MMFF94)=91.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.141 g/mol  logS: -5.01934  SlogP: 2.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580494  Sterimol/B1: 2.56034  Sterimol/B2: 2.7632  Sterimol/B3: 4.30427
  Sterimol/B4: 9.2969  Sterimol/L: 12.7794 
 
 Surface and Volume Properties
  Accessible surface: 508.861  Positive charged surface: 211.468  Negative charged surface: 297.393  Volume: 261.625
  Hydrophobic surface: 379.361  Hydrophilic surface: 129.5
 
 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


MMs02976926
PUBCHEM-ZINC02994420