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ALFAAESAR-ZINC03847474

 MMsINC code: MMs00024322
Type: Neutral
Formula: C15H12O3
SMILES:   OC(=O)c1ccccc1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.258 g/mol  logS: -3.90101  SlogP: 2.92422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160233  Sterimol/B1: 2.56315  Sterimol/B2: 4.51612  Sterimol/B3: 4.76453
  Sterimol/B4: 5.15793  Sterimol/L: 13.2697 
 
 Surface and Volume Properties
  Accessible surface: 451.48  Positive charged surface: 247.166  Negative charged surface: 204.314  Volume: 231.625
  Hydrophobic surface: 345.986  Hydrophilic surface: 105.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00024323
ALFAAESAR-ZINC03847474