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PUBCHEM-ZINC03746017

 MMsINC code: MMs03068161
Type: Neutral
Formula: C20H20BrNO2
SMILES:   Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CC(O)=O
InChI:   InChI=1/C20H20BrNO2/c1-3-12(2)14-6-9-18-16(10-14)17(11-19(23)24)20(22-18)13-4-7-15(21)8-5-13/h4-10,12,22H,3,11H2,1-2H3,(H,23,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.289 g/mol  logS: -7.2108  SlogP: 5.73797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713591  Sterimol/B1: 2.43236  Sterimol/B2: 4.84679  Sterimol/B3: 5.00958
  Sterimol/B4: 5.36958  Sterimol/L: 18.4878 
 
 Surface and Volume Properties
  Accessible surface: 615.533  Positive charged surface: 322.484  Negative charged surface: 289.506  Volume: 341.375
  Hydrophobic surface: 464.285  Hydrophilic surface: 151.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03068162
PUBCHEM-ZINC03746017