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PUBCHEM-ZINC03755224

 MMsINC code: MMs03070762
Type: Neutral
Formula: C20H14BrNO2
SMILES:   Brc1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CC(O)=O)cc1
InChI:   InChI=1/C20H14BrNO2/c21-13-8-9-18-16(10-13)17(11-19(23)24)20(22-18)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,22H,11H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=69.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.241 g/mol  logS: -7.0691  SlogP: 5.37767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241383  Sterimol/B1: 2.63273  Sterimol/B2: 4.19328  Sterimol/B3: 5.2366
  Sterimol/B4: 6.82339  Sterimol/L: 15.4202 
 
 Surface and Volume Properties
  Accessible surface: 574.258  Positive charged surface: 262.229  Negative charged surface: 300.184  Volume: 317.25
  Hydrophobic surface: 468.193  Hydrophilic surface: 106.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070763
PUBCHEM-ZINC03755224