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PUBCHEM-ZINC00373212

 MMsINC code: MMs02666267
Type: Neutral
Formula: C17H12BrNO2
SMILES:   Brc1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C
InChI:   InChI=1/C17H12BrNO2/c1-10-15(17(20)21)13-4-2-3-5-14(13)19-16(10)11-6-8-12(18)9-7-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.192 g/mol  logS: -5.58886  SlogP: 4.67092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445028  Sterimol/B1: 2.93592  Sterimol/B2: 3.16107  Sterimol/B3: 3.23603
  Sterimol/B4: 7.13816  Sterimol/L: 15.6915 
 
 Surface and Volume Properties
  Accessible surface: 513.306  Positive charged surface: 219.323  Negative charged surface: 286.951  Volume: 281.875
  Hydrophobic surface: 415.189  Hydrophilic surface: 98.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02666268
PUBCHEM-ZINC00373212