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ASINEX-ZINC04638000

 MMsINC code: MMs00357026
Type: Tautomer
Formula: C17H16O4
SMILES:   O(C)c1cc(C(=O)CC(=O)c2ccccc2C)c(O)cc1
InChI:   InChI=1/C17H16O4/c1-11-5-3-4-6-13(11)16(19)10-17(20)14-9-12(21-2)7-8-15(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)=104.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -3.83331  SlogP: 3.16492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00987857  Sterimol/B1: 2.27712  Sterimol/B2: 2.56166  Sterimol/B3: 3.25582
  Sterimol/B4: 6.78237  Sterimol/L: 15.4716 
 
 Surface and Volume Properties
  Accessible surface: 521.577  Positive charged surface: 335.357  Negative charged surface: 186.219  Volume: 272.125
  Hydrophobic surface: 425.994  Hydrophilic surface: 95.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00357025
ASINEX-ZINC04638000