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ACROSORGANICS-ZINC00404314

 MMsINC code: MMs00007684
Type: Neutral
Formula: C10H8BrNO2
SMILES:   Brc1cc2c([nH]cc2CC(O)=O)cc1
InChI:   InChI=1/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.083 g/mol  logS: -2.79604  SlogP: 2.55747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778401  Sterimol/B1: 3.10693  Sterimol/B2: 3.13035  Sterimol/B3: 4.96597
  Sterimol/B4: 4.99848  Sterimol/L: 11.3999 
 
 Surface and Volume Properties
  Accessible surface: 402.849  Positive charged surface: 184.034  Negative charged surface: 215.234  Volume: 194
  Hydrophobic surface: 265.985  Hydrophilic surface: 136.864
 
 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


MMs00007685
ACROSORGANICS-ZINC00404314