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PUBCHEM-ZINC03755225

 MMsINC code: MMs03070764
Type: Neutral
Formula: C17H13BrFNO3
SMILES:   Brc1cc2c([nH]c(-c3cc(F)c(OC)cc3)c2CC(O)=O)cc1
InChI:   InChI=1/C17H13BrFNO3/c1-23-15-5-2-9(6-13(15)19)17-12(8-16(21)22)11-7-10(18)3-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.197 g/mol  logS: -5.53658  SlogP: 4.37217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398467  Sterimol/B1: 2.86112  Sterimol/B2: 3.36651  Sterimol/B3: 3.90961
  Sterimol/B4: 6.83431  Sterimol/L: 17.4076 
 
 Surface and Volume Properties
  Accessible surface: 557.723  Positive charged surface: 275.968  Negative charged surface: 278.008  Volume: 298.375
  Hydrophobic surface: 446.553  Hydrophilic surface: 111.17
 
 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


MMs03070765
PUBCHEM-ZINC03755225