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PUBCHEM-ZINC00564499

 MMsINC code: MMs02704723
Type: Neutral
Formula: C15H13BrO3
SMILES:   Brc1cc(ccc1COc1ccccc1)C(OC)=O
InChI:   InChI=1/C15H13BrO3/c1-18-15(17)11-7-8-12(14(16)9-11)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.17 g/mol  logS: -4.67528  SlogP: 4.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531047  Sterimol/B1: 2.3751  Sterimol/B2: 2.37532  Sterimol/B3: 3.93077
  Sterimol/B4: 5.37762  Sterimol/L: 17.4762 
 
 Surface and Volume Properties
  Accessible surface: 523.969  Positive charged surface: 276.604  Negative charged surface: 247.365  Volume: 267
  Hydrophobic surface: 477.911  Hydrophilic surface: 46.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.