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PUBCHEM-ZINC00491369

 MMsINC code: MMs02692379
Type: Neutral
Formula: C15H9BrO3
SMILES:   Brc1c2c(occ2C(=O)c2ccccc2)ccc1O
InChI:   InChI=1/C15H9BrO3/c16-14-11(17)6-7-12-13(14)10(8-19-12)15(18)9-4-2-1-3-5-9/h1-8,17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.138 g/mol  logS: -5.63146  SlogP: 4.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14152  Sterimol/B1: 3.10558  Sterimol/B2: 3.67883  Sterimol/B3: 4.82892
  Sterimol/B4: 6.02379  Sterimol/L: 12.8563 
 
 Surface and Volume Properties
  Accessible surface: 457.825  Positive charged surface: 206.992  Negative charged surface: 247.381  Volume: 251
  Hydrophobic surface: 369.354  Hydrophilic surface: 88.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.