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CHEMBLOCK-ZINC00128692

 MMsINC code: MMs00500755
Type: Neutral
Formula: C13H12BrNO2
SMILES:   Brc1cc2c3c([nH]c2cc1)C(CCC3)C(O)=O
InChI:   InChI=1/C13H12BrNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.148 g/mol  logS: -3.72438  SlogP: 3.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511701  Sterimol/B1: 2.75261  Sterimol/B2: 2.97281  Sterimol/B3: 3.28262
  Sterimol/B4: 5.30814  Sterimol/L: 13.3543 
 
 Surface and Volume Properties
  Accessible surface: 452.97  Positive charged surface: 235.159  Negative charged surface: 211.999  Volume: 232.875
  Hydrophobic surface: 347.811  Hydrophilic surface: 105.159
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00500756
CHEMBLOCK-ZINC00128692