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PUBCHEM-ZINC03755193

 MMsINC code: MMs03070750
Type: Neutral
Formula: C18H16BrNO2
SMILES:   Brc1cc2c([nH]c(-c3ccc(cc3)CC)c2CC(O)=O)cc1
InChI:   InChI=1/C18H16BrNO2/c1-2-11-3-5-12(6-4-11)18-15(10-17(21)22)14-9-13(19)7-8-16(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)=51.9076 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: 0.0465519  Sterimol/B1: 2.37086  Sterimol/B2: 3.80695  Sterimol/B3: 4.03039
  Sterimol/B4: 6.5762  Sterimol/L: 17.4362 
 
 Surface and Volume Properties
  Accessible surface: 562.902  Positive charged surface: 278.453  Negative charged surface: 281.125  Volume: 307.25
  Hydrophobic surface: 437.217  Hydrophilic surface: 125.685
 
 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


MMs03070751
PUBCHEM-ZINC03755193