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PUBCHEM-ZINC03746130

 MMsINC code: MMs03068236
Type: Neutral
Formula: C20H20BrNO2
SMILES:   Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O
InChI:   InChI=1/C20H20BrNO2/c1-20(2,3)13-6-9-17-15(10-13)16(11-18(23)24)19(22-17)12-4-7-14(21)8-5-12/h4-10,22H,11H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.289 g/mol  logS: -7.2108  SlogP: 5.52197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736005  Sterimol/B1: 3.66378  Sterimol/B2: 3.77873  Sterimol/B3: 3.98929
  Sterimol/B4: 6.48657  Sterimol/L: 17.7837 
 
 Surface and Volume Properties
  Accessible surface: 607.803  Positive charged surface: 310.487  Negative charged surface: 293.481  Volume: 339
  Hydrophobic surface: 445.188  Hydrophilic surface: 162.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068237
PUBCHEM-ZINC03746130