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PUBCHEM-ZINC03755183

 MMsINC code: MMs03070742
Type: Neutral
Formula: C18H16BrNO4
SMILES:   Brc1cc2c([nH]c(-c3ccc(OC)cc3OC)c2CC(O)=O)cc1
InChI:   InChI=1/C18H16BrNO4/c1-23-11-4-5-12(16(8-11)24-2)18-14(9-17(21)22)13-7-10(19)3-6-15(13)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.233 g/mol  logS: -5.29198  SlogP: 4.24167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197262  Sterimol/B1: 3.31339  Sterimol/B2: 4.61632  Sterimol/B3: 5.39537
  Sterimol/B4: 5.66717  Sterimol/L: 17.3079 
 
 Surface and Volume Properties
  Accessible surface: 594.995  Positive charged surface: 350.249  Negative charged surface: 240.867  Volume: 322.375
  Hydrophobic surface: 474.877  Hydrophilic surface: 120.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03070743
PUBCHEM-ZINC03755183