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PUBCHEM-ZINC03746356

 MMsINC code: MMs03068403
Type: Neutral
Formula: C17H14BrNO3
SMILES:   Brc1ccccc1-c1[nH]c2c(cc(OC)cc2)c1CC(O)=O
InChI:   InChI=1/C17H14BrNO3/c1-22-10-6-7-15-12(8-10)13(9-16(20)21)17(19-15)11-4-2-3-5-14(11)18/h2-8,19H,9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.207 g/mol  logS: -5.2416  SlogP: 4.23307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085551  Sterimol/B1: 3.62104  Sterimol/B2: 4.5141  Sterimol/B3: 4.93034
  Sterimol/B4: 5.70521  Sterimol/L: 16.0778 
 
 Surface and Volume Properties
  Accessible surface: 536.803  Positive charged surface: 297.39  Negative charged surface: 237.279  Volume: 294.25
  Hydrophobic surface: 419.13  Hydrophilic surface: 117.673
 
 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


MMs03068404
PUBCHEM-ZINC03746356