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PUBCHEM-ZINC03755287

 MMsINC code: MMs03070820
Type: Neutral
Formula: C18H16BrNO2
SMILES:   Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CC(O)=O
InChI:   InChI=1/C18H16BrNO2/c1-2-11-3-8-16-14(9-11)15(10-17(21)22)18(20-16)12-4-6-13(19)7-5-12/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)=54.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.235 g/mol  logS: -6.18036  SlogP: 4.78684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711037  Sterimol/B1: 2.75259  Sterimol/B2: 4.09581  Sterimol/B3: 4.97223
  Sterimol/B4: 5.51735  Sterimol/L: 17.2479 
 
 Surface and Volume Properties
  Accessible surface: 569.991  Positive charged surface: 284.376  Negative charged surface: 281.243  Volume: 306.875
  Hydrophobic surface: 436.699  Hydrophilic surface: 133.292
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070821
PUBCHEM-ZINC03755287