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ENAMINE-ZINC00282267

 MMsINC code: MMs01228028
Type: Tautomer
Formula: C16H14O3
SMILES:   OC(=O)c1ccccc1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H14O3/c1-10-7-8-11(2)14(9-10)15(17)12-5-3-4-6-13(12)16(18)19/h3-9H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -4.37493  SlogP: 3.23264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256262  Sterimol/B1: 2.00635  Sterimol/B2: 3.41179  Sterimol/B3: 5.75329
  Sterimol/B4: 7.70787  Sterimol/L: 12.3761 
 
 Surface and Volume Properties
  Accessible surface: 472.578  Positive charged surface: 269.659  Negative charged surface: 202.92  Volume: 248.25
  Hydrophobic surface: 381.047  Hydrophilic surface: 91.531
 
 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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Parent related molecule:


MMs01228027
ENAMINE-ZINC00282267