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PUBCHEM-ZINC03755182

 MMsINC code: MMs03070740
Type: Neutral
Formula: C18H16BrNO4
SMILES:   Brc1cc2c([nH]c(-c3cccc(OC)c3OC)c2CC(O)=O)cc1
InChI:   InChI=1/C18H16BrNO4/c1-23-15-5-3-4-11(18(15)24-2)17-13(9-16(21)22)12-8-10(19)6-7-14(12)20-17/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)=79.5588 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: 0.143794  Sterimol/B1: 3.26775  Sterimol/B2: 3.78836  Sterimol/B3: 3.85348
  Sterimol/B4: 7.17954  Sterimol/L: 16.5249 
 
 Surface and Volume Properties
  Accessible surface: 581.232  Positive charged surface: 339.076  Negative charged surface: 239.689  Volume: 324.875
  Hydrophobic surface: 466.565  Hydrophilic surface: 114.667
 
 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


MMs03070741
PUBCHEM-ZINC03755182