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PUBCHEM-ZINC03746361

 MMsINC code: MMs03068413
Type: Neutral
Formula: C18H16BrNO3
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O
InChI:   InChI=1/C18H16BrNO3/c1-2-23-13-6-7-16-14(9-13)15(10-17(21)22)18(20-16)11-4-3-5-12(19)8-11/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)=60.3463 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: 0.052442  Sterimol/B1: 3.87715  Sterimol/B2: 4.39623  Sterimol/B3: 4.93811
  Sterimol/B4: 5.28641  Sterimol/L: 17.3784 
 
 Surface and Volume Properties
  Accessible surface: 585.991  Positive charged surface: 300.621  Negative charged surface: 281.822  Volume: 314.5
  Hydrophobic surface: 446.263  Hydrophilic surface: 139.728
 
 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


MMs03068414
PUBCHEM-ZINC03746361