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NCID-ZINC01600769

 MMsINC code: MMs02253842
Type: Neutral
Formula: C17H16O3
SMILES:   OC(=O)c1c(cccc1C)C(=O)c1ccc(cc1C)C
InChI:   InChI=1/C17H16O3/c1-10-7-8-13(12(3)9-10)16(18)14-6-4-5-11(2)15(14)17(19)20/h4-9H,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.84885  SlogP: 3.54106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123933  Sterimol/B1: 3.40992  Sterimol/B2: 4.53385  Sterimol/B3: 4.83627
  Sterimol/B4: 4.89231  Sterimol/L: 14.5173 
 
 Surface and Volume Properties
  Accessible surface: 494.569  Positive charged surface: 275.821  Negative charged surface: 218.748  Volume: 265
  Hydrophobic surface: 400.132  Hydrophilic surface: 94.437
 
 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


MMs02253843
NCID-ZINC01600769