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PUBCHEM-ZINC05044260

 MMsINC code: MMs03192538
Type: Tautomer
Formula: C17H16O3
SMILES:   Oc1ccc(cc1C(=O)CC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-4-3-5-13(8-11)16(19)10-17(20)14-9-12(2)6-7-15(14)18/h3-9,18H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.25685  SlogP: 3.46474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889198  Sterimol/B1: 2.46392  Sterimol/B2: 2.50847  Sterimol/B3: 4.17261
  Sterimol/B4: 5.27613  Sterimol/L: 16.2122 
 
 Surface and Volume Properties
  Accessible surface: 516.486  Positive charged surface: 301.876  Negative charged surface: 214.609  Volume: 269.125
  Hydrophobic surface: 419.712  Hydrophilic surface: 96.774
 
 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:


MMs03192537
PUBCHEM-ZINC05044260