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NCID-ZINC01848245

 MMsINC code: MMs02371287
Type: Neutral
Formula: C13H14BrNO2
SMILES:   Brc1cc2c([nH]c(C)c2CCCC(O)=O)cc1
InChI:   InChI=1/C13H14BrNO2/c1-8-10(3-2-4-13(16)17)11-7-9(14)5-6-12(11)15-8/h5-7,15H,2-4H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.164 g/mol  logS: -3.19312  SlogP: 3.64609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794724  Sterimol/B1: 2.15888  Sterimol/B2: 3.07494  Sterimol/B3: 3.71685
  Sterimol/B4: 9.32521  Sterimol/L: 13.6848 
 
 Surface and Volume Properties
  Accessible surface: 485.855  Positive charged surface: 245.712  Negative charged surface: 235.148  Volume: 247
  Hydrophobic surface: 359.755  Hydrophilic surface: 126.1
 
 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


MMs02371288
NCID-ZINC01848245