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PUBCHEM-ZINC03755217

 MMsINC code: MMs03070754
Type: Neutral
Formula: C18H16BrNO3
SMILES:   Brc1cc2c([nH]c(-c3cc(OCC)ccc3)c2CC(O)=O)cc1
InChI:   InChI=1/C18H16BrNO3/c1-2-23-13-5-3-4-11(8-13)18-15(10-17(21)22)14-9-12(19)6-7-16(14)20-18/h3-9,20H,2,10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.234 g/mol  logS: -5.56881  SlogP: 4.62317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764936  Sterimol/B1: 2.85882  Sterimol/B2: 3.70126  Sterimol/B3: 4.84264
  Sterimol/B4: 6.94758  Sterimol/L: 18.0399 
 
 Surface and Volume Properties
  Accessible surface: 585.779  Positive charged surface: 303.316  Negative charged surface: 278.458  Volume: 313.25
  Hydrophobic surface: 446.112  Hydrophilic surface: 139.667
 
 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


MMs03070755
PUBCHEM-ZINC03755217