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ACROSORGANICS-ZINC00041778

 MMsINC code: MMs00002997
Type: Tautomer
Formula: C15H12O3
SMILES:   Oc1ccccc1C(=O)CC(=O)c1ccccc1
InChI:   InChI=1/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.258 g/mol  logS: -3.30901  SlogP: 2.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00535083  Sterimol/B1: 2.33479  Sterimol/B2: 2.41414  Sterimol/B3: 3.65843
  Sterimol/B4: 4.809  Sterimol/L: 15.0895 
 
 Surface and Volume Properties
  Accessible surface: 463.895  Positive charged surface: 254.796  Negative charged surface: 209.099  Volume: 232.625
  Hydrophobic surface: 365.426  Hydrophilic surface: 98.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00002995
ACROSORGANICS-ZINC00041778