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PUBCHEM-ZINC03742273

 MMsINC code: MMs03067229
Type: Neutral
Formula: C19H18BrNO3
SMILES:   Brc1cc(-c2[nH]c3c(c2CC(O)=O)c(ccc3C)C)c(OC)cc1
InChI:   InChI=1/C19H18BrNO3/c1-10-4-5-11(2)18-17(10)14(9-16(22)23)19(21-18)13-8-12(20)6-7-15(13)24-3/h4-8,21H,9H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.261 g/mol  logS: -5.87599  SlogP: 4.84991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159673  Sterimol/B1: 3.1773  Sterimol/B2: 3.75375  Sterimol/B3: 5.14349
  Sterimol/B4: 8.24661  Sterimol/L: 13.7145 
 
 Surface and Volume Properties
  Accessible surface: 575.911  Positive charged surface: 308.711  Negative charged surface: 263.387  Volume: 329.5
  Hydrophobic surface: 497.007  Hydrophilic surface: 78.904
 
 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


MMs03067230
PUBCHEM-ZINC03742273